Computational Results Optimized Geometries All coordinates given in Å and all energies in Hartree. pyrene, ground (S0) state C -0.6765507542787476 -2.4599274468295853 0.0076109023672590 H -1.2270972415342198 -3.3969883534671061 0.0104399843166502 C -2.8231609420076036 -1.2066572142719283 0.0037787798081278 C -1.4250230545714779 1.2293094624854177 -0.0039235278785436 C -3.5130366402410234 0.0000768387720530 -0.0000447476702257 H -4.5989505961499448 0.0001023851575086 -0.0000511474633638 C -1.4250814553136220 -1.2292545072970613 0.0038597889229836 C 0.6764400424643501 -2.4599594761043355 0.0076195797817947 H 1.2269428022787854 -3.3970460055364651 0.0104555957246318 C -2.8231039452915514 1.2067781212425541 -0.0038593959370480 C -0.7140099492063539 0.0000108840281179 -0.0000274485512892 C 0.6765566088809800 2.4599149992524012 -0.0076565786097390 H 1.2271028693747252 3.3969760359058547 -0.0104861033530849 C 2.8231668267830043 1.2066448445078648 -0.0038233636055069 C 1.4250288714348736 -1.2293217843875854 0.0038780496521667 C 3.5130423252333243 -0.0000890417655352 0.0000007755760348 H 4.5989562782317224 -0.0001149496640772 0.0000085220204467 C 1.4250871302763879 1.2292421715484587 -0.0039050960992268 C -0.6764343187835249 2.4599470106587247 -0.0076651156802640 H -1.2269368363246329 3.3970336777460948 -0.0105011595709473 C 2.8231094673575350 -1.2067905148042641 0.0038147561972817 C 0.7140156775180144 -0.0000231416604659 -0.0000180141358151 H -3.3689498489042142 -2.1465077942632802 0.0066342026229896 H -3.3688487412668433 2.1466542465830432 -0.0067205083493927 H 3.3689554800903960 2.1464955740856797 -0.0066783353514315 H 3.3688544358593409 -2.1466665420385755 0.0066761449235462 Electronic energy (ωB97X-D/6-31G*) = -615.551035725453 Electronic energy (ωB97X-D/6-31+G*) = -615.5678784146 TBAPy monomer, ground (S0) state O -5.8168258651037892 -6.8719376497259681 -0.8601863401981547 O -6.9376263156704914 6.1986376799287939 -0.9503968415101097 O -6.9462366904967370 -6.1887358788891600 0.9491975701516066 O -5.8075548273762347 6.8807721459230375 0.8589834187520677 C -5.2253073027751880 -4.7784310245127548 0.0701289974382917 C -0.6777661914216749 -2.4457105113126838 0.2339838584347366 H -1.2144686606401565 -3.3769153362281106 0.3755708215467499 C -5.4139358441662946 -3.7979205450351614 1.0447583801253297 H -6.1744335771251926 -3.9537205262303363 1.8024827627417712 C -3.6425950477035371 2.4705707188924340 -0.0647386057511213 C -2.8379370407318141 -1.2168534108404212 0.0462299838237152 C -5.4081935544586761 3.8059633438381031 -1.0454307740850832 H -6.1684578861080137 3.9625189734575508 -1.8032330168502571 C -1.4272833725924099 1.2324293492761176 -0.0773599073220188 C -3.5068018368140046 0.0029393120031043 0.0000757698525034 H -4.5936606507253330 0.0038448840136394 0.0000206063395244 C -1.4293421219725075 -1.2299763464552573 0.0776320303847964 C 0.6736933463943532 -2.4468692798450582 0.2339707654999010 H 1.2087839705710468 -3.3790058449450417 0.3755425481223395 C -2.8358960988072659 1.2216343020212805 -0.0460545504023290 C -4.6278439161105469 2.6586851826029654 -1.0405197720930828 H -4.7715368001455545 1.9025058264305497 -1.8067380315279069 C -3.6465430024823950 -2.4645597269076651 0.0645741394324610 C -0.7182802734369966 0.0006310668592584 0.0001685798964089 C -4.2497334675748517 -4.5993969067152580 -0.9129498032214458 H -4.1057608491210571 -5.3554188655274917 -1.6766274338524307 C -3.4704876779034719 -3.4507626341807636 -0.9135985668251976 H -2.7218319989407393 -3.3045706853272856 -1.6865970755192730 C -6.0858873567068299 -5.9888314721361153 0.1220116066400708 C -6.0775709546158154 5.9978498802807492 -0.1231198096637740 C -5.2184198217300981 4.7864438880869384 -0.0709952873515814 C -3.4652960270409601 3.4568150754332523 0.9131624225811740 H -2.7168823897794048 3.3098794520948247 1.6862542752689764 C -4.6321328686295322 -2.6516165375913228 1.0402053717185071 H -4.7749456320123294 -1.8954403770224333 1.8065924352547900 C -4.2431112676336582 4.6064263686730476 0.9121666265796023 H -4.0982721894651384 5.3624347817506743 1.6756916273111482 O 5.8171247432231921 6.8718254374216974 0.8603953051951811 O 6.9376747258704823 -6.1987864595396704 0.9496932102348045 O 6.9462084049261792 6.1887637827823783 -0.9492464256397382 O 5.8074138296008666 -6.8807072282420956 -0.8596490082198970 C 5.2254214046137708 4.7784045517979035 -0.0699882402098369 C 0.6778122423973924 2.4457333209723502 -0.2336905036595099 H 1.2145132906625764 3.3769332114437791 -0.3753131692377752 C 5.4138983491486448 3.7979497272757761 -1.0447031096699775 H 6.1742974931556018 3.9537801677054341 -1.8025205464442426 C 3.6426146185003248 -2.4705739526486048 0.0647574135889097 C 2.8379880279102632 1.2168691571420969 -0.0459787891364770 C 5.4083444949481922 -3.8060606320613553 1.0450857450769588 H 6.1687293135030057 -3.9626763458239815 1.8027544053346611 C 1.4273258832451050 -1.2324055286247002 0.0776487834298185 C 3.5068470833255443 -0.0029308331819339 0.0001047937541916 H 4.5937060562489860 -0.0038452624398854 0.0000736475279828 C 1.4293903728163877 1.2300017409575357 -0.0773211297064245 C -0.6736480569024299 2.4468898811034143 -0.2336982617827985 H -1.2087356885199463 3.3790203019713330 -0.3753179146782635 C 2.8359354745397445 -1.2216221027061824 0.0462529404667276 C 4.6280096898373051 -2.6587702141536429 1.0403770841411830 H 4.7718383955574168 -1.9026411992807382 1.8066195647937815 C 3.6466079282102770 2.4645664483479841 -0.0643621699172642 C 0.7183260000393917 -0.0006032218241675 0.0001618779813381 C 4.2499745952231311 4.5993331621692750 0.9132090520889515 H 4.1061251295354548 5.3553094110183990 1.6769548620349577 C 3.4707008239376353 3.4507178248581782 0.9138898874894121 H 2.7221480331433257 3.3044927010654312 1.6869816730451048 C 6.0860281830055500 5.9887831815140569 -0.1219028153965759 C 6.0775619037133346 -5.9978820548037204 0.1225043361662537 C 5.2184071144561122 -4.7864709851269858 0.0706109198204801 C 3.4651471729680736 -3.4567533749681303 -0.9131777393274307 H 2.7166129802540628 -3.3097565947225038 -1.6861415616510134 C 4.6320762993788804 2.6516582828920781 -1.0401102476276842 H 4.7747737590642219 1.8955237303132120 -1.8065602086423636 C 4.2429440581513749 -4.6063760575562736 -0.9123820068488703 H 4.0979741430138041 -5.3623291644108715 -1.6759373027650588 H -6.4208060430665856 7.6206710329886622 0.7274110546821844 H -6.4309465762572176 -7.6111387792149836 -0.7287465552744679 H 6.4206517310810316 -7.6206395656870871 -0.7282026936112757 H 6.4312157327150929 7.6110403559396813 0.7288946046936839 Electronic energy (ωB97X-D/6-31G*) = -2293.51505700405 Electronic energy (ωB97X-D/6-31+G*) = -2293.5947706152 Na(TBAPy)(DMF) MOF dimer, ground (S0) state O -1.4667946727427255 -8.1658769919953293 2.9978593423800741 O -3.3481823327628799 -8.1288922131845496 1.7954275660367311 C -0.4112716454748558 0.2001796997691798 1.7862426985906632 C -4.1712193370366224 1.0233865651374348 1.9913890568831161 C -2.8542979850947878 0.3293222038471229 1.9903223813706061 C -1.4704676381548145 2.4013921683237016 2.0298608090907706 H -2.3515561735268631 2.9921898349247686 2.2531920089435649 C -1.6019744025808897 0.9770894865197115 1.9115579096075528 C -0.4803861035438923 -1.2227862732245314 1.7807902742200785 C -2.8779339608492194 -1.0616578286238487 2.0249053517138647 H -3.8376373899492155 -1.5604334296752331 2.1195101714599942 C -4.4394978511248917 2.0685793737955502 1.0994893761617972 H -3.6454368086090221 2.4408406224972881 0.4618562645615047 C -1.7332503305206377 -1.8477767546393935 1.9527561090807890 C -2.2552173317648765 -6.0872375124400362 2.3651163422831840 C -1.2264015552072787 -5.4396448040071936 3.0492814481072772 H -0.5503728933186689 -6.0113901718416676 3.6754532345624287 C -1.9019327868908651 -3.3145301044098971 2.0940148218080741 C -3.1325857570957636 -5.3397589622171111 1.5770757225193217 H -3.9286523229887558 -5.8550590021690212 1.0502994422502141 C -1.0674957068405850 -4.0664409150456251 2.9306005623100031 H -0.2836476706824220 -3.5673657335539279 3.4906639077915349 C -0.2707999660765980 3.0143430208761184 1.9237320741525765 C -2.9478925669393679 -3.9734053787330037 1.4319207394862552 H -3.5949680501017931 -3.4105268642074758 0.7657292548783382 C -6.7865001790502593 2.0031142441679743 1.6592573019527022 C -5.7263470207712768 2.5526507911351519 0.9372116603199686 H -5.9425682881591442 3.3169559281917360 0.1996577955705583 C -2.4084695637145743 -7.5740447633176657 2.3812134607660105 C -6.5290000793857850 1.0030912185597920 2.5959602639000749 H -7.3442984621865133 0.5745668615142816 3.1694519485405399 C -5.2328063415194226 0.5311096855514134 2.7655207213049642 H -5.0445416870602697 -0.2502069753094813 3.4956970531388181 O 1.9211997850970362 9.2294612564611178 0.7570596023462497 O 3.8025875686004400 9.1924864285423808 1.9595114027875575 C 0.8684877248610415 0.8517720891813566 1.6856442621523298 C 4.6358077896174716 0.0455282370791251 1.6287005241348509 C 3.3138071072133406 0.7272088758044577 1.5429148491356923 C 1.9356561502024054 -1.3508709017968130 1.4975392647319590 H 2.8256827585370377 -1.9403089650565872 1.3089201579534795 C 2.0623297803733687 0.0755197769098270 1.5978149326251896 C 0.9388118148014308 2.2737893241841478 1.6925741774760883 C 3.3392897585172872 2.1179769537165973 1.4885880948630879 H 4.3014839453414995 2.6169089035331634 1.4257424103159315 C 4.8855438132469002 -0.9178269387089317 2.6151360237116901 H 4.0756041998956967 -1.2488986749661817 3.2578841971922192 C 2.1939467611272088 2.9030141481917195 1.5465609520061703 C 2.6982660564645329 7.1558005961479472 1.3833331125518604 C 1.6889286659933564 6.5415465903598955 0.6477126400649511 H 1.0060608702445695 7.1501635331838083 0.0724163808880796 C 2.3592887062006427 4.3764740950646148 1.4897767409909097 C 3.5468088988005868 6.3794110028493813 2.1720447526967508 H 4.3255686243354798 6.8709442277416066 2.7450747403148452 C 1.5430561325494709 5.1638582448076811 0.6724728615267120 H 0.7815891397464479 4.6966184346127164 0.0583039226981508 C 0.7328866651397872 -1.9638081805291616 1.5671474460217705 C 3.3645017316758885 5.0061962000627851 2.2376500394066441 H 3.9944914081859415 4.4112032862796102 2.8921018079149023 C 7.2450429792350999 -0.9226105913502677 2.0780869127661243 C 6.1688568724900508 -1.3971647708153889 2.8323058247619817 H 6.3652029990398260 -2.1161168846205731 3.6199356629231012 C 2.8628746760688863 8.6376290277834560 1.3737054839603120 C 7.0023121980515040 0.0038657727968011 1.0620430686363429 H 7.8203404060843242 0.3633629436217885 0.4463929633010688 C 5.7126020240902617 0.4715834156164093 0.8379500107140468 H 5.5389301914397358 1.1861645705336292 0.0385601508090786 O 9.5690180936984355 -0.8861535048477892 1.8016466325216642 O 8.7709307219202373 -2.2236477784690853 3.3580768694222529 C 8.6116522191498497 -1.4065016997730018 2.4542976222457957 O -9.1146128578204095 1.9497477443632880 1.9532823363318033 O -8.3165256096468738 3.2872319946195292 0.3968620752457081 C -8.1572471068360120 2.4700859400811193 1.3006313224513428 H 10.3960586802754911 -1.2590075078832415 2.1486112674745717 H -1.6202543016014943 -9.1234298689534263 2.9430177252344851 H -0.2116827207612996 4.0880191175967742 2.0554455171650541 H 2.0580744941722124 10.1883918289399311 0.8232623465291653 H 0.6761075096451566 -3.0366498051643589 1.4241517347553700 H -9.9462989897792475 2.2863486559794008 1.5844900657508092 O -1.5399556398278624 -9.3860909991998280 -0.7977097820223696 C -0.2718719515584845 -7.6268910487569785 -1.5863456560655813 C -0.8803492594228471 -6.7254303383067997 -0.7151412420348328 H -1.6451587235892904 -7.0731852133152477 -0.0323242149394357 C 0.6828341267659387 -7.1585120570498466 -2.4918828491265814 H 1.1460588274133687 -7.8653845975192338 -3.1713359752860732 O -0.0153245719746917 -9.8679956485686944 -2.3759823863761169 C -0.6210468300704421 -9.0834792503015223 -1.5934373454377102 O 9.1209998008194066 -2.0396710812571355 -1.7162520757075090 C 2.6024883364664193 -1.8109184017758533 -1.7247113763710289 C 1.6573944485335304 -0.7586057987598636 -1.7217143965378159 C 4.6499675320484348 -0.7770727006937319 -2.7801264022830003 H 4.0030535854937561 -0.2013660464042782 -3.4351788762984907 C -1.5784977398528961 -2.6821436737423316 -1.8942590933494818 H -1.9102542410381178 -3.7085086933949625 -1.9981385141065104 C 0.7848721427832300 -3.4550672620731624 -1.6860213196019675 C -0.1725041247593851 -2.4183588150299022 -1.7506173310417423 C 4.9557536773342736 -2.3630327006957992 -1.0068123040082158 H 4.5502445451070361 -3.0061713544055233 -0.2311196970849919 C 0.2621818804484946 -1.0616156723411954 -1.7512231312217872 C 0.4106153591273546 -4.8969423985701255 -1.6519738477274666 C 6.8872789429642607 -1.4844193987120453 -2.1689048116773173 C 2.0425751059164736 0.6221729175373877 -1.6256111780405353 H 3.0899111190833972 0.8617628402761019 -1.4823734794587273 C 2.1375323492991853 -3.1248670822744669 -1.6904660031495520 H 2.8633293016347263 -3.9330662484609151 -1.6800478302528987 C 4.0819971395159396 -1.6150007829639665 -1.8097652958014365 C 8.3534527910050524 -1.4139585390734204 -2.4898858637358217 C 6.0250981407151736 -0.7140585665325034 -2.9559346808495821 H 6.4531835719897686 -0.0891582961562754 -3.7316135689794092 C 1.0103748004800215 -5.8098933632414811 -2.5303393937229592 H 1.7280763117585993 -5.4533544240658909 -3.2635712302703874 C 6.3362973147297375 -2.3030681892371416 -1.1803384064998799 H 6.9810373797692824 -2.8990280469335445 -0.5424623719759877 C -0.5252775385926345 -5.3828239688080020 -0.7326973125857604 H -0.9848804435975934 -4.7009287710151471 -0.0269256190347342 O 8.7383527005759873 -0.7805558074401679 -3.4993570980817146 O -9.5724574385487653 0.9787538562556005 -1.9859567063965295 C -3.0544579630725792 0.7444314233835497 -1.8969624537446561 C -2.1053993830117621 -0.3030660614092161 -1.8595941835624861 C -5.1175738560518838 -0.3275232635948870 -0.9159619138950368 H -4.4794838837896291 -0.9092207124807389 -0.2585903567185051 C 1.1308663597175381 1.6207137432015000 -1.6483712019815400 H 1.4660066324832488 2.6437890560409278 -1.5226949272296797 C -1.2346861366106934 2.3904355878594097 -1.9052075077055390 C -0.2759039949684277 1.3591267971728547 -1.7947964951233655 C -5.3947884118678537 1.3111422100087913 -2.6449064248977439 H -4.9761971710164978 1.9785541096853609 -3.3927509599155816 C -0.7111888462296039 0.0020485677501193 -1.7959599623500817 C -0.8695776637114060 3.8315052132988581 -1.9917988820400521 C -7.3409052948497155 0.4089363312484629 -1.5303505413454934 C -2.4888766705043821 -1.6844481943213683 -1.9513768107490395 H -3.5337306735855756 -1.9251387399508997 -2.1117104394425650 C -2.5872250720883683 2.0577261916472853 -1.9384855301345854 H -3.3137430082366182 2.8636070002297496 -1.9996856474105988 C -4.5341249880529286 0.5391928042241022 -1.8504571913263315 C -8.8049103051702282 0.3530513132792739 -1.2123228942118833 C -6.4928755580564994 -0.3893872612861891 -0.7569638654973241 H -6.9317776410097096 -1.0260302361448856 0.0023990648559922 C -1.5276387672680569 4.7782720047051583 -1.1939011548035823 H -2.2744965269403123 4.4469076184431513 -0.4782517513681239 C -6.7781134972306365 1.2527652759576833 -2.4886951567331219 H -7.4160358205228833 1.8814355947044179 -3.1016266491476827 C 0.1017993558600546 4.2926571840749901 -2.8906944391704172 H 0.5989147524950906 3.5858821074050651 -3.5474660757086420 O -9.1898103383458167 -0.2803614417190359 -0.2028416840514993 O 1.0885080013755417 8.3251736747920404 -2.9045090003105187 C -0.2031708741948562 6.5685814024642948 -2.1371341526569787 C 0.4415559800793823 5.6392467294712070 -2.9553156393192084 H 1.2124466309839597 5.9650462100099739 -3.6458232395820289 C -1.2061578204380241 6.1264537967547481 -1.2702627912932758 H -1.7014303290834993 6.8536632704431826 -0.6359722318581718 O -0.4361330657951376 8.8070783994094928 -1.3262163957570980 C 0.1695891923006185 8.0225620011423260 -2.1087614366955019 H 10.0290346594277722 -1.9346909008332729 -2.0464818654474248 H -1.7353070413113270 -10.3343902146614433 -0.8820013844686363 H -10.4805473859687055 0.8822127531558770 -1.6550435900563176 H 1.2790948916316083 9.2747035258280928 -2.8186130579678208 Electronic energy (ωB97X-D/6-31G*) = -4587.02425718794 Electronic energy (ωB97X-D/6-31+G*) = -4587.1794318161 K(TBAPy)(DMF) MOF dimer, ground (S0) state O -5.5025378077548019 -6.5099863323120877 -2.7713395730288313 O -7.3503084223512456 6.6585880922321481 -1.8992915477787431 O -7.2280875926337327 -5.4901006032027189 -1.7554593168040284 O -5.6195973376736736 7.7325341704641595 -0.9472753408344881 C -5.1774997224020423 -4.2334071338334054 -2.1077210207141444 C -0.6388562461483567 -1.7922807777313381 -1.4557831758513740 H -1.1613331278797849 -2.7146329145395076 -1.2324202107998501 C -5.6195882973129860 -3.1625904943473246 -1.3244069311457245 H -6.5589976655726110 -3.2605062434845045 -0.7911180180162811 C -3.6562607405394743 3.1196820058179302 -1.6843069913075532 C -2.8240051954501459 -0.6035477919015956 -1.7622824218541382 C -5.6538716573000460 4.3798314146914565 -2.2999439457301576 H -6.5867727923291186 4.4486416950942242 -2.8489997030380283 C -1.4234819969906538 1.8665814478212499 -1.8238727866653091 C -3.4911068242040408 0.6255525982430291 -1.7636536547763504 H -4.5774283355877987 0.6186291889720397 -1.7816040972225946 C -1.4094726127920436 -0.5980505275711508 -1.6764537282668091 C 0.7133646368850246 -1.7861798198877818 -1.4616834709456181 H 1.2466942490125048 -2.7038666408323775 -1.2449363208073401 C -2.8388107692140321 1.8620072610932636 -1.7528724903267603 C -4.8600857169498184 3.2413893092200716 -2.3965439032833014 H -5.1758206578723689 2.4371526787538706 -3.0548824580697054 C -3.6265916189476703 -1.8654149453533948 -1.8687585198050372 C -0.7008762936056397 0.6373685949147143 -1.7521208162159141 C -3.9652631637012856 -4.1035685768966843 -2.7897775089998529 H -3.6137754269676474 -4.9107768586943514 -3.4242332567842082 C -3.2174569974835738 -2.9337050270243479 -2.6852482030181681 H -2.3032385773443780 -2.8448331465890582 -3.2630753325511188 C -6.0333045816285891 -5.4501965209203371 -2.1889616375201961 C -6.1435224214083490 6.6731339466465771 -1.4596286439796973 C -5.2608612602160623 5.4649080633825369 -1.5096577828634199 C -3.2938889719836419 4.2013690327521624 -0.8649075487705392 H -2.4018718867028639 4.1322301990458632 -0.2513295949482769 C -4.8533359759067141 -2.0102950994517785 -1.2017848552711077 H -5.2012615727007070 -1.2179002782407804 -0.5461191046744639 C -4.0651408191950553 5.3589116388709765 -0.7927644654308721 H -3.7486539392833484 6.1701017969163718 -0.1448367421953228 O 5.5758268136934648 7.8037637357783849 -0.8616699426660530 O 7.4235974286370903 -5.3648105887665407 -1.7337179677867105 O 7.3013765985723929 6.7838780066690099 -1.8775501988908614 O 5.6928863439595183 -6.4387566669985530 -2.6857341747309649 C 5.2325077654152290 5.5340130646522399 -1.5219895657806739 C 0.6818716997954889 3.0772475577672496 -2.0494284599227801 H 1.2014778193547433 4.0026601956300043 -2.2674939827884688 C 5.6435434162298037 4.4582022743966236 -2.3159251932424776 H 6.5779947680667279 4.5410581025274350 -2.8604276169025864 C 3.7114977754732847 -1.8313957346403105 -1.8719325903652737 C 2.8676815129826192 1.8926309433025463 -1.7770672525057727 C 5.7326593560410650 -3.0885351339889175 -1.3134119570548459 H 6.6689441530519415 -3.1606727247934097 -0.7708304344133891 C 1.4709079135214207 -0.5847775227413994 -1.6871718904146009 C 3.5356396982096268 0.6629809562228081 -1.7872360777102980 H 4.6219752444555420 0.6705591927703012 -1.8090735728506084 C 1.4520571717602846 1.8816663283911663 -1.8382889841033092 C -0.6701758156803387 3.0704333721768182 -2.0413036391688144 H -1.2038351172035682 3.9900819836518551 -2.2502318241738375 C 2.8862863046431344 -0.5770996913296049 -1.7773051817345946 C 4.9368266005544807 -1.9535844528589996 -1.1963599118374095 H 5.2647884442308204 -1.1542674122137782 -0.5385009582305886 C 3.6644403685845268 3.1640864243408648 -1.7097144600075680 C 0.7465985259448518 0.6439223996802345 -1.7591837403358814 C 4.0334311899019095 5.4092039996843395 -0.8131074530848067 H 3.7043437243909074 6.2133361354577099 -0.1628112877939178 C 3.2806405280388962 4.2402257082318924 -0.8917739700356127 H 2.3891283237451315 4.1553516118260188 -0.2791102812862300 C 6.1065936879133114 6.7439740240383506 -1.4440478777219041 C 6.2168115273458833 -5.3793565435278810 -2.1733808713918399 C 5.3290073518988121 -4.1717987266997438 -2.1015754101855793 C 3.3333702325979040 -2.9152958036181036 -2.6838559276123140 H 2.4181093835887322 -2.8534529243344591 -3.2641959656281543 C 4.8677505624504942 3.3074465579370069 -2.4185842492346290 H 5.1982969495666307 2.5096832130188980 -3.0774597340085141 C 4.1124727236781000 -4.0676071636510356 -2.7836960676263582 H 3.7764976953202556 -4.8822631960003111 -3.4176201028113913 H -6.3077538208660826 8.4180503510155624 -0.9764161853369059 H -6.1970433707404640 -7.1879852585728843 -2.7551119629768674 H 6.3827819093337528 -7.1225205785681505 -2.6730886956387701 H 6.2746915366703719 8.4775996658401134 -0.8727015383704341 O 5.5149786863234311 6.5098798978486254 2.7691959601330050 O 7.3627494012425441 -6.6586945269149025 1.8971478352068769 O 7.2405285712012315 5.4899941683916555 1.7533157042315526 O 5.6320382165894847 -7.7326405049283062 0.9451317280680974 C 5.1814708939619871 4.2357313356823143 2.1037257297522656 C 0.6240371128188995 1.7944034006043259 1.4553920372408411 H 1.1449312341323030 2.7176546580678145 1.2316356361518199 C 5.6166493134218207 3.1601497567337868 1.3228560738109694 H 6.5570404896820920 3.2503339599432257 0.7900424328163537 C 3.6473169952615772 -3.1211004832786386 1.6854249105318908 C 2.8110591062993153 0.6071620785976826 1.7620949989849264 C 5.6524008885811847 -4.3763980501850792 2.2978192115582785 H 6.5858121029350150 -4.4385256001469378 2.8467482054096864 C 1.4110406456136608 -1.8659947142886459 1.8231034871903720 C 3.4773735426507262 -0.6235769349057925 1.7643017630562596 H 4.5635866548423927 -0.6160956942194031 1.7830165776982301 C 1.3962034825766851 0.6007076151808329 1.6760607882028862 C -0.7281665055932194 1.7868582809717812 1.4605823851547253 H -1.2629453336233398 2.7039122935215532 1.2450824744235744 C 2.8269834304857873 -1.8621285938292420 1.7531958023173340 C 4.8535403971394038 -3.2403806126411641 2.3947356615523430 H 5.1682020375349369 -2.4352085191215997 3.0524874421828891 C 3.6155967482168649 1.8705387733616714 1.8661940127624697 C 0.6887133742623843 -0.6359177914169717 1.7513613565661514 C 3.9646409749979439 4.1121228240718155 2.7805050366475665 H 3.6129803383247610 4.9223972294293210 3.4111060984097334 C 3.2101462662875444 2.9454119552515374 2.6768603644954370 H 2.2931995627787427 2.8652788321442597 3.2519309981616153 C 6.0457455601960950 5.4500900861092729 2.1868180249477183 C 6.1559633999758505 -6.6732403814576422 1.4574850314072161 C 5.2656305016093894 -5.4655264731980973 1.5093081519244209 C 3.2884374580313063 -4.2078568720593807 0.8701218796331157 H 2.3941307812256967 -4.1454956803186631 0.2587189631481511 C 4.8440409027416607 2.0111990374714481 1.2009876815591758 H 5.1893664584737325 1.2168133271469554 0.5464375026508919 C 4.0656033914338945 -5.3627315323310949 0.7971794357292794 H 3.7480935296319489 -6.1750736778638098 0.1510733925634495 O -5.5633859351248365 -7.8038701702418480 0.8595263297702257 O -7.4111565497212792 5.3647042543023886 1.7315743550203175 O -7.2889357200037646 -6.7839844411324783 1.8754065859950317 O -5.6804454653908856 6.4386502325350827 2.6835905618351337 C -5.2275888814402354 -5.5327365232450285 1.5189704064845937 C -0.6955777873060048 -3.0753633427937812 2.0488483910291304 H -1.2164040293682479 -4.0001077777616478 2.2664603964764782 C -5.6457043543684140 -4.4605270607072391 2.3137253000500748 H -6.5801904621463825 -4.5494204821070285 2.8573054513477620 C -3.7218868495003594 1.8283928465341548 1.8718385214783866 C -2.8797355145715464 -1.8903280787593972 1.7747905265508914 C -5.7356478825966786 3.0914964499192048 1.3119150883520188 H -6.6719114191632558 3.1707373619364425 0.7702081463109816 C -1.4840465063698989 0.5846913314600166 1.6855062776187530 C -3.5493661942847567 -0.6627183932127447 1.7844672204114653 H -4.6358117414312856 -0.6704114605775657 1.8053702331464971 C -1.4645993377928956 -1.8796177935757503 1.8371076189316953 C 0.6564482395419057 -3.0694121820492479 2.0403158544304949 H 1.1888217603973961 -3.9896176429288430 2.2501196550562925 C -2.8989507149905287 0.5756917376451460 1.7754392920799162 C -4.9454989201547024 1.9537502914739000 1.1943180353883249 H -5.2756482087445544 1.1560095947370568 0.5356411640623038 C -3.6735090808436275 -3.1608674623638513 1.7065389783947764 C -0.7587504086997069 -0.6427732362817776 1.7578779412388390 C -4.0318550400825819 -5.4040542285331865 0.8069053011410885 H -3.7024799939410658 -6.2068123705156815 0.1551894808524752 C -3.2852783531754959 -4.2322603850894787 0.8854427235238896 H -2.3961128331007608 -4.1403697844328011 0.2707278408125855 C -6.0941527089986227 -6.7440803588500975 1.4419042652788652 C -6.2043705484545786 5.3792501088451266 2.1712371588199719 C -5.3248196341186231 4.1704689645302757 2.1016205223837585 C -3.3397905272618322 2.9064661533968552 2.6886488337222816 H -2.4269405939441273 2.8367781744469198 3.2715448022471185 C -4.8753553201705042 -3.3070344741346953 2.4167285839809796 H -5.2081098710350107 -2.5101265903695920 3.0755796963812063 C -4.1125108139895810 4.0617990090478457 2.7884986809290679 H -3.7769744152004847 4.8745151126985489 3.4249876904141145 H 6.3197998402557749 -8.4184548067707912 0.9734496275654529 H 6.2094977082774889 7.1878042390633192 2.7556278957280891 H -6.3705923960092035 7.1222966030104757 2.6693894569115764 H -6.2623584182709715 -8.4776729771201058 0.8726572530170884 Electronic energy (ωB97X-D/6-31G*) = -4587.02526848256 Electronic energy (ωB97X-D/6-31+G*) = -4587.1838806836 NU-1000 MOF dimer, ground (S0) state C -8.1279486593768926 -6.0700764817484938 5.0945996182931061 C -7.4248530997981739 -5.2595484850323349 4.0505298198959014 C -8.1541783297022921 -4.2891366741340065 3.3631532773291908 H -9.2088000131672914 -4.1738310401472623 3.5883129584717111 C -7.5329946539186832 -3.4953536995659591 2.4115706498963476 H -8.1058775784397099 -2.7520803496517048 1.8649933606416782 C -6.1695684747721593 -3.6507528665571152 2.1366506895567863 C -5.4480835167063164 -4.6312649893866187 2.8239415755631101 H -4.3884091677332382 -4.7541193647336701 2.6188724602431219 C -6.0682068430548890 -5.4309252913138355 3.7734552951767446 H -5.4953408398019201 -6.1804481969220761 4.3086813527870627 C -6.0491516144516044 -0.6774238504081823 2.2103565476450853 H -6.4660695645978548 -1.2137571813655588 3.0551090517671642 C -5.4828059826950488 -1.4279250090310327 1.1232224543527469 C -4.8450154948937909 -0.7179847546231103 0.0680731306386847 C -5.4960490391223695 -2.8354867041814664 1.0956682840499059 C -4.8745470634448971 -3.5039629404461006 0.0465758530699966 H -4.9242299503285514 -4.5890999720233419 0.0156010600499380 O -9.3072074708464250 -5.8266377186508143 5.3889778328283029 O -7.3810814754422589 -6.9403249882932014 5.5999529940790493 C -2.1351897794324866 6.0746310635740288 -5.2819784978988347 C -2.6582898483511799 5.2444166264097740 -4.1528489158893596 C -3.5858139133626197 4.2434930350309399 -4.4403255221756961 H -3.9022500401951148 4.1066384602261081 -5.4683970503144534 C -4.0908751426014849 3.4502465979782659 -3.4225016969887045 H -4.8271114488009763 2.6838573128590379 -3.6455810618239504 C -3.6726906762009301 3.6380168745765817 -2.0997649647896637 C -2.7415211648180673 4.6422990830067752 -1.8206917295602327 H -2.4052683970488977 4.7862554320521147 -0.7979469618927979 C -2.2372059841126375 5.4409748536464768 -2.8371455708377407 H -1.5092270349195132 6.2123522770532791 -2.6109837433270471 C -3.4996518530012217 0.6753055141484511 -1.9899912660060024 H -2.9349282298393478 1.2135152365000235 -2.7427142006266365 C -4.2084188771913853 1.4243651366485932 -0.9885624855578657 C -4.8450794984818373 0.7168870329864289 0.0685260475866692 C -4.2480842861895596 2.8310406779613828 -0.9959451231511331 C -4.8764717673653157 3.5024956301622279 0.0472458122094220 H -4.9272515653972508 4.5875508116301420 0.0151907993447359 O -2.4695908869197178 5.8312061398922808 -6.4505318974240131 O -1.3242176317750762 6.9448801329185397 -4.8876456735880280 C -8.1286281668179114 6.0732483803543325 5.0958377640563643 C -7.4241448756239423 5.2578613414338911 4.0552723701570308 C -8.1528872205011105 4.2848322918436272 3.3704741492193526 H -9.2071603796908370 4.1684130085932214 3.5970950274119353 C -7.5321527119110669 3.4903486155943448 2.4189314654130398 H -8.1054025227035496 2.7456858467867300 1.8745999259131485 C -6.1694622532976480 3.6473781278108750 2.1405734405091352 C -5.4474269583058499 4.6267998764454106 2.8289953989094001 H -4.3876341676581099 4.7489287573113916 2.6240394857689155 C -6.0669847241420625 5.4270638753792850 3.7787371325948564 H -5.4933068130703653 6.1758326066135174 4.3144002865771727 C -6.0487500329270834 0.6740744838706427 2.2112970753674097 H -6.4657127994733710 1.2082362435622453 3.0573763527749640 C -5.4827125179914225 1.4259349956909884 1.1245158450249717 C -5.4967897704715165 2.8336222097617334 1.0972524890081612 O -9.3078728766651722 5.8296169386086651 5.3901555219136874 O -7.3818585721648571 6.9434705631186198 5.6013591654101242 C -2.1345002731272729 -6.0686837896289418 -5.2832066514331935 C -2.6579801638340346 -5.2408321715844810 -4.1537660804067302 C -3.5856474928205047 -4.2402665988669561 -4.4410344145677287 H -3.9014245963959779 -4.1026681386208432 -5.4691942143153121 C -4.0909929590516665 -3.4484865108018106 -3.4225558329097234 H -4.8276965438110002 -2.6822324544909293 -3.6444426429332233 C -3.6721075978984832 -3.6377382689097373 -2.1003444067483232 C -2.7404521270625835 -4.6416041142203133 -1.8215209757733424 H -2.4043590284422907 -4.7859518486444976 -0.7987020699471679 C -2.2360245209338481 -5.4390859455438747 -2.8386362826150653 H -1.5074441413725355 -6.2103985301325775 -2.6138805966372680 C -3.4994934961562696 -0.6756078682365341 -1.9902718075080799 H -2.9348262563658225 -1.2131670180561840 -2.7435145773285017 C -4.2082041448755607 -1.4250235753445877 -0.9890609827108755 C -4.2472334700127021 -2.8316670647966244 -0.9964266973119502 O -2.4689254801957330 -5.8250585173639662 -6.4517095785116982 O -1.3234305350525262 -6.9389154175878653 -4.8890518446892974 H -7.8746839962685806 -7.4263721640355609 6.2821280255707004 H -1.0863880299380038 7.4885850784578354 -5.6563448606728119 H -1.0828132387860172 -7.4816383785865641 -5.6575952289701155 H -7.8768014649593203 7.4316652526295615 6.2809354616721578 O 9.3061724597734781 -5.8255908292216771 5.3914060870628342 O 7.3801184687629231 -6.9394872102819969 5.6018826118181870 C 2.1362697114442675 -6.0684467463079779 -5.2826583875849265 C 2.6600666627537026 -5.2409442203224721 -4.1530103144746597 C 3.5883916858884941 -4.2408567859563071 -4.4399003456655919 H 3.9050899476263030 -4.1037259666832995 -5.4678870329075098 C 4.0931936067658956 -3.4489659199421290 -3.4212125138634812 H 4.8303284226818217 -2.6830899955013070 -3.6428269693733486 C 3.6734454193448940 -3.6377704822131531 -2.0992145034549785 C 2.7412696471719333 -4.6412414810991436 -1.8208055748733645 H 2.4044082857482945 -4.7851786254296682 -0.7982087769381166 C 2.2372584645535203 -5.4387850398193702 -2.8380743234133474 H 1.5083675719439535 -6.2098796587337297 -2.6135520301926283 C 3.5007513467874003 -0.6756786535703647 -1.9890250735194963 H 2.9352892208481198 -1.2132541198817444 -2.7416660250039131 C 4.2092158005533387 -1.4250766227895997 -0.9876773589146861 C 4.8459583742690659 -0.7179662347557584 0.0694685349877359 C 4.2482439569548909 -2.8317017803325419 -0.9951139576571462 C 4.8752992539524795 -3.5039944811679238 0.0480132200258137 H 4.9253997589863481 -4.5890908566589950 0.0168526366300538 O 2.4709745014226647 -5.8247808257932565 -6.4510659218148456 O 1.3251994550839219 -6.9387653817882855 -4.8887109062079492 C 8.1263217726130517 6.0741615332223207 5.0979617567113493 C 7.4228263317349610 5.2599860386632278 4.0558982443237896 C 8.1522503240090511 4.2880256793026206 3.3703423469836351 H 9.2068708800743515 4.1729172178915510 3.5960886973391890 C 7.5316094550707087 3.4928149113917266 2.4193593848489838 H 8.1053191839213010 2.7489845885238240 1.8743971960175789 C 6.1684913280808420 3.6482229553320185 2.1422890371225232 C 5.4462299348277554 4.6277281044075105 2.8302924859365626 H 4.3863772097156453 4.7492650812430934 2.6255796342578361 C 6.0656837591527095 5.4288638527923947 3.7792832627736601 H 5.4920211777419485 6.1779836848284333 4.3144142441827205 C 6.0497744169653878 0.6740057222692930 2.2128726781592185 H 6.4672195453670742 1.2081785312536346 3.0587648892957269 C 5.4834545121955358 1.4259448413072822 1.1262374753869959 C 4.8463476829752832 0.7168902701818740 0.0698658458764223 C 5.4960885257380632 2.8336623642779517 1.0994847918182935 C 4.8750486116983716 3.5024629656507607 0.0498422005076251 H 4.9237985162536519 4.5876491207235874 0.0193764523111197 O 9.3055070530494941 5.8306738280345698 5.3925837681505202 O 7.3793313720403724 6.9443083402244135 5.6032887829194618 C 2.1355802042338223 6.0748781068917488 -5.2814302420482724 C 2.6586381442146974 5.2444450965955562 -4.1521459289049671 C 3.5865574137284102 4.2437218715414362 -4.4393542397937669 H 3.9032749663005482 4.1069642148866450 -5.4673725669411697 C 4.0917592072367057 3.4504554706384396 -3.4215034304292624 H 4.8283959438759005 2.6844221444236722 -3.6447461148712548 C 3.6733031511137328 3.6378635517520110 -2.0987197867369476 C 2.7411281123890840 4.6413501579376693 -1.8200341728704523 H 2.4041718256447884 4.7845653692930563 -0.7973888779270053 C 2.2368202783685125 5.4400979569232604 -2.8365063999725804 H 1.5083035726472034 6.2109271309150351 -2.6102198779350299 C 3.5017337399989512 0.6752121300671011 -1.9892286944342974 H 2.9373217361157278 1.2134695468534127 -2.7421479383423577 C 4.2102038844708130 1.4243115648907894 -0.9876137028042828 C 4.2486151940062769 2.8310516534870831 -0.9945615547327552 O 2.4703090946986803 5.8314838314629904 -6.4498882407271605 O 1.3244123583613718 6.9450301687181186 -4.8873047351066798 C 8.1270012791488391 -6.0691533288837443 5.0967236029503926 C 7.4240755997214309 -5.2585449933788846 4.0528235517717004 C 8.1537584471759423 -4.2884178153502965 3.3654595049874128 H 9.2083619209264906 -4.1732755277616649 3.5909613404597382 C 7.5327387488570805 -3.4948706100463056 2.4136505354401390 H 8.1057484516345184 -2.7518915752353617 1.8668646530389397 C 6.1693577244105180 -3.6503337081715737 2.1386407362516486 C 5.4474360050114967 -4.6300676747533966 2.8264704443803756 H 4.3877515587470617 -4.7525553328013777 2.6214305966318321 C 6.0673240087325278 -5.4296031286575959 3.7761807314951117 H 5.4943030704666986 -6.1786423792130591 4.3119532967303762 C 6.0496339018727268 -0.6774616210790876 2.2120360796345948 H 6.4663423950645784 -1.2139160077413598 3.0568308796310317 C 5.4831322451657840 -1.4279097594982602 1.1249153021679517 C 5.4962042035473910 -2.8354113878327163 1.0973402146189564 H 7.8738146424481350 -7.4253326694433799 6.2841067283377274 H 1.0821582875147984 -7.4774464660286979 -5.6594751060821400 H 7.8732965648258686 7.4307787706073247 6.2847570677859359 H 1.0834023446059784 7.4857783788462946 -5.6570990364336788 Electronic energy (ωB97X-D/6-31G*) = -4586.93616565955 Electronic energy (ωB97X-D/6-31+G*) = -4587.0946530170 TBAPy monomer, first excited (S1) state O -5.6989551026694460 -6.9396546566188757 -0.8426519461560340 O -7.1686079135735943 6.0692767149298943 -0.6142941077187943 O -7.1649081810793547 -6.0736716962924877 0.6143818759363423 O -5.7030485049437560 6.9362185809741383 0.8425615096266242 C -5.2665947895877094 -4.7661712668910479 -0.0205274987821850 C -0.6900753068018546 -2.3893812109660635 0.4656693470879578 H -1.2152459436544845 -3.3034166712872284 0.7178066471952057 C -5.6370076464796295 -3.6795986894259847 0.7768652361121837 H -6.5462470766105776 -3.7479987687914451 1.3647111043622469 C -3.6628186480944729 2.4544041449763001 -0.0687374654371969 C -2.8639459963705685 -1.2233339719027896 0.0795452477844774 C -5.6393072725073337 3.6760971235134692 -0.7767675182157245 H -6.5486251522356902 3.7439343840186057 -1.3645574652891497 C -1.4256674073468290 1.2270438811971964 -0.1637783924052929 C -3.5246087031000783 -0.0011104917852559 0.0000375446572999 H -4.6106120819900633 -0.0014531917669369 0.0000387407372616 C -1.4248755706127887 -1.2279296889628288 0.1637980806957821 C 0.6916216384504508 -2.3889348669877108 0.4656534565106178 H 1.2173904740823280 -3.3026372962551376 0.7177610028018010 C -2.8647287520546967 1.2215267231196381 -0.0795003107058360 C -4.8515315150827014 2.5393569386855437 -0.8176461643471903 H -5.1355806425626769 1.7139673968171034 -1.4632379290446753 C -3.6612774158529136 -2.4567024499507037 0.0687766170355470 C -0.7132836951325038 -0.0002118702476645 0.0000068702111879 C -4.0933493723364824 -4.6948780830798134 -0.7777737976909443 H -3.8107746791194512 -5.5276239954811892 -1.4122059101830704 C -3.3013852831431278 -3.5592719705364755 -0.7296936795121851 H -2.4078496945814640 -3.5044022580247876 -1.3436444936839054 C -6.1454488337074533 -5.9601800861888563 -0.0294212864691643 C -6.1490032439868978 5.9564457022486037 0.0293954404238997 C -5.2694715708176894 4.7629346536716586 0.0205317571006162 C -3.3035104248838034 3.5572274124568439 0.7296385007320894 H -2.4098859894997937 3.5029119181057413 1.3435098428780627 C -4.8498950346260203 -2.5424018070923871 0.8177544656955729 H -5.1343795403177435 -1.7172170121073742 1.4634154983007617 C -4.0961325173206342 4.6923737325169128 0.7777075416454361 H -3.8139834587132211 5.5253204727447871 1.4120653391546585 O 5.6991917999789496 6.9395396468052235 0.8428270053459630 O 7.1686038338568832 -6.0692465585553945 0.6141978598139388 O 7.1650529331058754 6.0735868505738084 -0.6143167187761109 O 5.7029168122402458 -6.9362526388215482 -0.8424913166808673 C 5.2666342549699356 4.7661818155392304 0.0204740229819944 C 0.6900712894363822 2.3894113583125840 -0.4656952032190697 H 1.2152381337949807 3.3034390330969488 -0.7178670781518264 C 5.6370027191259542 3.6796203789232305 -0.7769544583005101 H 6.5462156999869032 3.7480241561675176 -1.3648408309118323 C 3.6627912689871271 -2.4543831881763367 0.0687559752917110 C 2.8639470080148945 1.2233661839148828 -0.0795646065101689 C 5.6393003585981241 -3.6760753765922032 0.7767269850106512 H 6.5486596599406948 -3.7438959508530121 1.3644544629256745 C 1.4256609847891839 -1.2270057528122260 0.1637848048844863 C 3.5246052927575491 0.0011381784516544 -0.0000573691159659 H 4.6106090466740461 0.0014738886718914 -0.0000605191203584 C 1.4248739860540729 1.2279670479529912 -0.1638007741057646 C -0.6916252737315814 2.3889643424479887 -0.4656745880985701 H -1.2173899964495860 3.3026571719874593 -0.7178184748731499 C 2.8647193196978127 -1.2214940371286971 0.0795011602821479 C 4.8515525183363470 -2.5393147610546074 0.8175906784413420 H 5.1356674484625069 -1.7138886758762462 1.4631072571850769 C 3.6612890148515653 2.4567288431383645 -0.0688068762559293 C 0.7132794909071720 0.0002518874535838 0.0000016235727449 C 4.0934245389787280 4.6948820121961470 0.7777746186864214 H 3.8108872442459027 5.5276171107186860 1.4122374825573125 C 3.3014457660068546 3.5592857933215352 0.7297043910875873 H 2.4079404750078548 3.5044120429366967 1.3436984923139692 C 6.1454945344209788 5.9601858135960795 0.0293455689869858 C 6.1488790427026787 -5.9564920011704006 -0.0293145918480730 C 5.2693796398362158 -4.7629574407284547 -0.0204712476924115 C 3.3033941280245611 -3.5572523902801536 -0.7295147222179130 H 2.4097171083923996 -3.5029616396346266 -1.3433130343424711 C 4.8498764325654591 2.5424326198049987 -0.8178332669885855 H 5.1343237840481670 1.7172608755208472 -1.4635272194192048 C 4.0959862148094563 -4.6924209690579373 -0.7775645097666606 H 3.8137674785156843 -5.5254064110176664 -1.4118401102388161 H -6.3500661919110337 7.6551725723396125 0.7710885747298193 H -6.3455252195292156 -7.6590088713496423 -0.7711560646604229 H 6.3499779615544565 -7.6551752683610355 -0.7710963255337768 H 6.3458610026211115 7.6588171537472647 0.7714549746505942 Electronic energy (ωB97X-D/6-31G*) = -2293.39052726078 Na(TBAPy)(DMF) MOF dimer, first excited (S1) state O -1.8061199999999999 -8.1222100000000008 2.9311199999999999 O -3.6852499999999999 -7.9961900000000004 1.7311600000000000 C -0.3936700000000000 0.2008200000000000 1.7867500000000001 C -4.1302700000000003 1.1574000000000000 1.9904100000000000 C -2.8607600000000000 0.4177000000000000 1.9841400000000000 C -1.3672899999999999 2.4136400000000000 2.0611299999999999 H -2.2149600000000000 3.0490800000000000 2.2905500000000001 C -1.5545800000000001 1.0292100000000000 1.9176700000000000 C -0.5217700000000000 -1.2216700000000000 1.7700300000000000 C -2.9341300000000001 -0.9704300000000000 2.0147599999999999 H -3.9127700000000001 -1.4296000000000000 2.1073400000000002 C -4.3469699999999998 2.2611699999999999 1.1456100000000000 H -3.5333199999999998 2.6244900000000007 0.5278100000000000 C -1.8277600000000003 -1.8068100000000000 1.9439200000000001 C -2.5100400000000000 -6.0129000000000010 2.3250999999999999 C -1.4256899999999999 -5.4190500000000004 2.9759400000000000 H -0.7544700000000000 -6.0279400000000001 3.5714299999999999 C -2.0500400000000001 -3.2475700000000001 2.0821499999999999 C -3.3889600000000000 -5.2140700000000004 1.5873600000000001 H -4.2233799999999997 -5.6894600000000004 1.0826300000000002 C -1.2043100000000000 -4.0575799999999997 2.8627899999999999 H -0.3760600000000000 -3.6044200000000002 3.3969100000000001 C -0.1162400000000000 2.9892099999999999 1.9531900000000000 C -3.1613500000000001 -3.8559700000000001 1.4641599999999999 H -3.8128900000000003 -3.2591600000000001 0.8329100000000000 C -6.7026700000000003 2.2650899999999998 1.6800200000000001 C -5.6120500000000000 2.7944399999999998 0.9857500000000000 H -5.7932600000000001 3.5895100000000002 0.2716900000000000 C -2.7227100000000002 -7.4862099999999998 2.3206600000000002 C -6.4971300000000003 1.2155300000000002 2.5775199999999998 H -7.3355200000000007 0.8063800000000000 3.1320399999999999 C -5.2300899999999997 0.6756700000000001 2.7310400000000001 H -5.0828600000000002 -0.1354600000000000 3.4377700000000000 O 2.3044799999999999 9.1350700000000007 0.8366800000000000 O 4.1835800000000001 9.0090599999999998 2.0366499999999998 C 0.9023000000000001 0.7944600000000001 1.6869700000000001 C 4.6421500000000000 -0.1514300000000000 1.6102700000000001 C 3.3695100000000000 0.5789000000000000 1.5261899999999999 C 1.8827700000000001 -1.4216800000000001 1.4640299999999999 H 2.7383400000000000 -2.0564700000000000 1.2659199999999999 C 2.0649199999999999 -0.0338500000000000 1.5870899999999999 C 1.0319000000000000 2.2173500000000002 1.7004100000000000 C 3.4439500000000001 1.9669700000000001 1.4607100000000000 H 4.4240000000000004 2.4260400000000000 1.3854200000000001 C 4.8362299999999996 -1.1877599999999999 2.5435900000000000 H 4.0025700000000004 -1.5226299999999999 3.1525600000000003 C 2.3388599999999999 2.8035199999999998 1.5295700000000001 C 3.0019900000000002 7.0272600000000010 1.4250400000000001 C 1.9260900000000001 6.4702900000000003 0.7357100000000000 H 1.2377499999999999 7.1182100000000004 0.2102400000000000 C 2.5623200000000002 4.2537599999999998 1.4807399999999999 C 3.8701200000000000 6.1955499999999999 2.1351399999999998 H 4.6970299999999998 6.6430499999999997 2.6763900000000000 C 1.7220899999999999 5.1021200000000002 0.7425400000000000 H 0.9077300000000000 4.6831399999999999 0.1635100000000000 C 0.6289700000000000 -1.9956400000000001 1.5362600000000000 C 3.6475599999999999 4.8299800000000008 2.1697799999999998 H 4.2914800000000000 4.1997600000000004 2.7759399999999999 C 7.2069799999999997 -1.2437499999999999 2.0584199999999999 C 6.0966399999999998 -1.7147699999999999 2.7670699999999999 H 6.2541599999999997 -2.4735900000000002 3.5256900000000000 C 3.2210500000000000 8.4990799999999993 1.4471499999999999 C 7.0198299999999998 -0.2608000000000000 1.0816399999999999 H 7.8634199999999996 0.0889500000000000 0.4950700000000000 C 5.7596900000000000 0.2722500000000000 0.8621600000000000 H 5.6288299999999998 1.0220499999999999 0.0873900000000000 O 9.5234800000000011 -1.3000600000000000 1.7853300000000001 O 8.6713500000000021 -2.6164700000000001 3.3310599999999999 C 8.5456800000000008 -1.7855700000000001 2.4345400000000001 O -9.0251300000000008 2.3129400000000002 1.9824800000000000 O -8.1730099999999997 3.6293299999999999 0.4367600000000000 C -8.0473400000000002 2.7984399999999998 1.3332599999999999 H 10.3346699999999991 -1.7052600000000000 2.1327699999999998 H -1.9990000000000001 -9.0721200000000000 2.8664900000000006 H -0.0232500000000000 4.0589700000000004 2.0954100000000002 H 2.4763099999999998 10.0872900000000012 0.9175300000000000 H 0.5359300000000000 -3.0642600000000000 1.3835800000000000 H -9.8423499999999997 2.6834300000000000 1.6141900000000000 O -1.9331500000000001 -9.3053500000000007 -0.8747500000000000 C -0.5931000000000000 -7.5931800000000003 -1.6418500000000000 C -1.1689099999999999 -6.6782500000000002 -0.7619400000000000 H -1.9527399999999999 -7.0014900000000013 -0.0886200000000000 C 0.3875500000000000 -7.1533199999999999 -2.5335200000000002 H 0.8244500000000000 -7.8694499999999996 -3.2206800000000002 O -0.4312100000000000 -9.8368599999999997 -2.4588399999999999 C -1.0029999999999999 -9.0345300000000002 -1.6688799999999999 O 9.0249299999999995 -2.4033099999999998 -1.7418700000000000 C 2.5244599999999999 -1.8993700000000002 -1.7338499999999999 C 1.6240300000000001 -0.8079900000000000 -1.7252400000000001 C 4.6092800000000000 -0.9509200000000000 -2.7927200000000001 H 3.9836299999999998 -0.3526000000000000 -3.4482499999999998 C -1.6902600000000001 -2.5929500000000005 -1.8804500000000000 H -2.0668000000000002 -3.6032999999999999 -1.9862500000000003 C 0.6385200000000000 -3.4671400000000001 -1.6879000000000000 C -0.2746600000000000 -2.3899100000000000 -1.7458800000000001 C 4.8542699999999996 -2.5411000000000001 -1.0127100000000000 H 4.4248300000000000 -3.1654700000000000 -0.2345600000000000 C 0.2171300000000000 -1.0524800000000001 -1.7449699999999999 C 0.2041200000000000 -4.8926299999999996 -1.6651000000000002 C 6.8168100000000011 -1.7477100000000001 -2.1834799999999999 C 2.0678000000000001 0.5536000000000000 -1.6206100000000001 H 3.1254599999999999 0.7459500000000000 -1.4792799999999999 C 2.0042399999999998 -3.1928399999999999 -1.6957500000000001 H 2.6959000000000004 -4.0305700000000000 -1.6868000000000001 C 4.0097899999999997 -1.7629500000000000 -1.8190999999999999 C 8.2836200000000009 -1.7393900000000000 -2.5092099999999999 C 5.9852500000000006 -0.9454500000000000 -2.9717899999999999 H 6.4385000000000003 -0.3438500000000000 -3.7516300000000000 C 0.7717000000000001 -5.8192899999999996 -2.5510500000000000 H 1.5080500000000001 -5.4837499999999997 -3.2757000000000001 C 6.2358700000000002 -2.5371100000000002 -1.1883900000000001 H 6.8581500000000002 -3.1543800000000002 -0.5485700000000000 C -0.7584300000000000 -5.3509799999999998 -0.7584500000000001 H -1.1963299999999999 -4.6615099999999998 -0.0453500000000000 O 8.6938899999999997 -1.1138900000000000 -3.5136300000000005 O -9.5261800000000001 1.3961100000000000 -1.9644699999999999 C -3.0219999999999998 0.8925300000000000 -1.8536400000000000 C -2.1172100000000000 -0.1944800000000000 -1.8284199999999999 C -5.1320399999999999 -0.1008900000000000 -0.8899000000000000 H -4.5217799999999997 -0.7132700000000000 -0.2342400000000000 C 1.1983299999999999 1.5901900000000000 -1.6256900000000001 H 1.5764199999999999 2.5972700000000000 -1.4910000000000003 C -1.1339300000000001 2.4604900000000001 -1.8628899999999999 C -0.2178400000000000 1.3887100000000001 -1.7659899999999999 C -5.3319400000000003 1.5619700000000001 -2.6071300000000002 H -4.8811900000000001 2.2162999999999999 -3.3477999999999999 C -0.7104100000000000 0.0514300000000000 -1.7739499999999999 C -0.7095200000000000 3.8845700000000001 -1.9450700000000003 C -7.3192300000000001 0.7315000000000002 -1.5109699999999999 C -2.5584099999999999 -1.5568400000000000 -1.9254300000000002 H -3.6129400000000000 -1.7541199999999999 -2.0794000000000001 C -2.4990999999999999 2.1852399999999998 -1.8894500000000001 H -3.1912699999999998 3.0212699999999999 -1.9420000000000002 C -4.5081199999999999 0.7493600000000001 -1.8133699999999999 C -8.7848699999999997 0.7321800000000001 -1.1971300000000000 C -6.5093199999999998 -0.1073300000000000 -0.7396800000000000 H -6.9797599999999997 -0.7305500000000000 0.0118200000000000 C -1.3348400000000000 4.8551200000000003 -1.1492800000000001 H -2.1011099999999998 4.5529299999999999 -0.4410700000000000 C -6.7173200000000000 1.5585700000000002 -2.4600800000000000 H -7.3263699999999998 2.2155100000000001 -3.0727300000000004 C 0.2844600000000000 4.3083099999999996 -2.8375400000000002 H 0.7537600000000000 3.5846800000000001 -3.4965199999999999 O -9.1951499999999999 0.1066900000000000 -0.1927300000000000 O 1.4319000000000000 8.2981599999999993 -2.8316100000000000 C 0.0696500000000000 6.5912199999999999 -2.0754800000000002 C 0.6794600000000000 5.6399400000000002 -2.8947099999999999 H 1.4663600000000001 5.9370399999999997 -3.5799000000000003 C -0.9583500000000000 6.1888100000000001 -1.2189700000000001 H -1.4282900000000001 6.9343599999999999 -0.5870000000000000 O -0.0700500000000000 8.8296700000000019 -1.2475000000000001 C 0.5017500000000000 8.0273400000000006 -2.0374699999999999 H 9.9359199999999994 -2.3336899999999998 -2.0730200000000001 H -2.1695500000000001 -10.2434499999999993 -0.9673500000000000 H -10.4378299999999999 1.3316900000000000 -1.6355500000000001 H 1.6634199999999999 9.2376400000000007 -2.7366899999999998 Electronic energy (ωB97X-D/6-31G*) = -4586.90695998274 K(TBAPy)(DMF) MOF dimer, first excited (S1) state O -5.4918399999999998 -6.5310499999999996 -2.7434400000000001 O -7.3511199999999999 6.6412599999999999 -1.9562999999999999 O -7.2204699999999997 -5.5062300000000004 -1.7378100000000001 O -5.6233800000000000 7.7222800000000005 -1.0068800000000000 C -5.1745799999999997 -4.2545299999999999 -2.0983499999999999 C -0.6395500000000000 -1.8052800000000000 -1.4431600000000000 H -1.1547200000000000 -2.7341400000000000 -1.2333799999999999 C -5.6350700000000007 -3.1691400000000001 -1.3459500000000000 H -6.5842499999999999 -3.2609300000000001 -0.8293600000000000 C -3.6640700000000002 3.0886499999999999 -1.6573300000000000 C -2.8318800000000000 -0.6309900000000001 -1.7490300000000001 C -5.6687099999999999 4.3387399999999996 -2.2883000000000000 H -6.6044200000000011 4.3960600000000003 -2.8336600000000005 C -1.4178999999999999 1.8436100000000000 -1.7924400000000000 C -3.4960200000000001 0.5985800000000000 -1.7405999999999999 H -4.5821600000000009 0.5909500000000001 -1.7603300000000000 C -1.3999100000000000 -0.6269700000000000 -1.6604699999999999 C 0.7291299999999999 -1.7975300000000001 -1.4463999999999999 H 1.2566299999999999 -2.7203800000000005 -1.2405900000000001 C -2.8496500000000000 1.8377400000000002 -1.7181599999999999 C -4.8816400000000000 3.1951499999999999 -2.3554500000000003 H -5.2065200000000003 2.3762900000000000 -2.9900000000000002 C -3.6274099999999998 -1.8828000000000003 -1.8678100000000000 C -0.6929300000000000 0.6128400000000002 -1.7291500000000000 C -3.9476800000000001 -4.1379500000000000 -2.7568999999999999 H -3.5840299999999998 -4.9583599999999999 -3.3674900000000001 C -3.1996000000000002 -2.9703200000000001 -2.6542699999999999 H -2.2747299999999999 -2.8928699999999998 -3.2161900000000001 C -6.0247200000000003 -5.4681100000000002 -2.1687799999999999 C -6.1453600000000002 6.6593799999999996 -1.5139400000000001 C -5.2666899999999996 5.4473200000000004 -1.5349800000000000 C -3.2936500000000000 4.1979600000000001 -0.8733000000000000 H -2.3973599999999999 4.1489700000000003 -0.2644400000000000 C -4.8742400000000004 -2.0163600000000002 -1.2295400000000003 H -5.2350800000000000 -1.2149300000000001 -0.5928300000000000 C -4.0654399999999997 5.3561600000000000 -0.8240600000000000 H -3.7426499999999998 6.1849200000000000 -0.2017500000000000 O 5.5717600000000003 7.8022499999999999 -0.8958400000000000 O 7.4310299999999998 -5.3700500000000000 -1.6829900000000000 O 7.3003799999999996 6.7774500000000000 -1.9014700000000000 O 5.7033000000000005 -6.4510699999999996 -2.6324100000000001 C 5.2368600000000001 5.5241400000000001 -1.5255200000000000 C 0.6933100000000000 3.0426000000000002 -2.0078499999999999 H 1.2064699999999999 3.9731400000000003 -2.2175799999999999 C 5.6600700000000002 4.4286099999999999 -2.2866700000000000 H 6.5975999999999999 4.5033200000000004 -2.8268599999999999 C 3.7281499999999999 -1.8413200000000001 -1.8553999999999999 C 2.8863300000000001 1.8733599999999999 -1.7329399999999999 C 5.7633599999999996 -3.0845699999999998 -1.3133800000000000 H 6.7094300000000002 -3.1494200000000001 -0.7874200000000000 C 1.4747400000000002 -0.6105300000000000 -1.6654800000000001 C 3.5519300000000000 0.6428199999999999 -1.7533300000000001 H 4.6381700000000006 0.6522900000000000 -1.7745200000000001 C 1.4550300000000000 1.8610100000000001 -1.8019000000000001 C -0.6736400000000000 3.0346000000000002 -2.0021700000000000 H -1.2005300000000001 3.9588700000000001 -2.2062599999999999 C 2.9079199999999998 -0.5982900000000000 -1.7532399999999999 C 4.9716300000000002 -1.9496500000000001 -1.2049200000000002 H 5.3105599999999997 -1.1396299999999999 -0.5668200000000001 C 3.6765300000000001 3.1390200000000004 -1.6701400000000000 C 0.7494200000000000 0.6207000000000000 -1.7330000000000003 C 4.0321100000000003 5.4093299999999997 -0.8235100000000000 H 3.6942699999999999 6.2277600000000000 -0.1958400000000000 C 3.2818000000000001 4.2380699999999996 -0.8831200000000000 H 2.3874599999999999 4.1671500000000004 -0.2733000000000000 C 6.1046300000000002 6.7393099999999997 -1.4704999999999999 C 6.2252800000000006 -5.3881699999999997 -2.1253400000000000 C 5.3429000000000011 -4.1842100000000002 -2.0693899999999998 C 3.3347699999999998 -2.9449500000000000 -2.6380499999999998 H 2.4112100000000001 -2.8952599999999999 -3.2057500000000001 C 4.8934699999999998 3.2715700000000001 -2.3642699999999999 H 5.2352400000000001 2.4612200000000000 -3.0009199999999998 C 4.1146200000000004 -4.0948000000000002 -2.7326100000000006 H 3.7698399999999999 -4.9229300000000000 -3.3443300000000002 H -6.3091699999999999 8.4096399999999996 -1.0488100000000000 H -6.1846399999999999 -7.2106000000000003 -2.7213400000000005 H 6.3922200000000000 -7.1354600000000001 -2.6097299999999999 H 6.2675299999999998 8.4791200000000000 -0.9160800000000000 O 5.5034299999999998 6.5305700000000000 2.7427199999999998 O 7.3627000000000002 -6.6417200000000012 1.9555800000000001 O 7.2320700000000002 5.5057600000000013 1.7370900000000000 O 5.6349799999999997 -7.7227499999999996 1.0061599999999999 C 5.1793899999999997 4.2558999999999996 2.0959800000000000 C 0.6311400000000000 1.8037600000000000 1.4409900000000000 H 1.1446900000000000 2.7333699999999999 1.2309900000000000 C 5.6351699999999996 3.1659099999999998 1.3466100000000001 H 6.5854999999999997 3.2510599999999998 0.8311100000000000 C 3.6585899999999998 -3.0894800000000004 1.6586300000000000 C 2.8257699999999999 0.6331300000000000 1.7486800000000000 C 5.6702000000000004 -4.3351199999999999 2.2850000000000001 H 6.6070300000000000 -4.3859000000000012 2.8289599999999999 C 1.4096500000000001 -1.8435500000000000 1.7936700000000001 C 3.4893500000000000 -0.5977300000000000 1.7416499999999999 H 4.5754599999999996 -0.5896500000000000 1.7616600000000000 C 1.3910199999999999 0.6282200000000000 1.6595299999999999 C -0.7399600000000000 1.7951100000000002 1.4450099999999999 H -1.2680400000000001 2.7180800000000001 1.2421100000000000 C 2.8443499999999999 -1.8382700000000001 1.7193400000000001 C 4.8793300000000004 -3.1936300000000002 2.3526199999999999 H 5.2028600000000003 -2.3738400000000000 2.9866999999999999 C 3.6206100000000001 1.8852400000000000 1.8656100000000000 C 0.6846600000000000 -0.6123900000000000 1.7294900000000000 C 3.9472700000000001 4.1443199999999996 2.7478300000000000 H 3.5817399999999999 4.9670699999999997 3.3543000000000003 C 3.1937700000000002 2.9795799999999999 2.6449199999999999 H 2.2658100000000001 2.9094799999999998 3.2030500000000002 C 6.0363100000000003 5.4676299999999998 2.1680700000000002 C 6.1569500000000001 -6.6598499999999996 1.5132200000000000 C 5.2719699999999996 -5.4481500000000000 1.5351699999999999 C 3.2890199999999998 -4.2042999999999999 0.8802100000000000 H 2.3902000000000005 -4.1609999999999996 0.2741400000000000 C 4.8699800000000000 2.0156700000000001 1.2303100000000000 H 5.2283900000000001 1.2131799999999999 0.5936300000000000 C 4.0655200000000002 -5.3601999999999999 0.8303900000000000 H 3.7403400000000002 -6.1903499999999996 0.2110200000000000 O -5.5601599999999998 -7.8027300000000004 0.8951300000000000 O -7.4194300000000002 5.3695700000000004 1.6822800000000000 O -7.2888000000000002 -6.7779100000000003 1.9007499999999999 O -5.6917100000000005 6.4505999999999997 2.6316999999999999 C -5.2322600000000001 -5.5232400000000004 1.5229800000000000 C -0.7030800000000000 -3.0397599999999998 2.0107100000000000 H -1.2164100000000000 -3.9703900000000001 2.2191700000000001 C -5.6637899999999997 -4.4285899999999998 2.2807400000000002 H -6.6033099999999996 -4.5064900000000003 2.8171400000000002 C -3.7346699999999999 1.8377300000000001 1.8605400000000001 C -2.8962100000000000 -1.8724200000000000 1.7325699999999999 C -5.7660200000000001 3.0839200000000000 1.3183800000000001 H -6.7131300000000005 3.1523599999999998 0.7946800000000001 C -1.4827100000000000 0.6098500000000000 1.6655300000000000 C -3.5626899999999999 -0.6432500000000000 1.7548700000000002 H -4.6490200000000002 -0.6525600000000000 1.7764800000000001 C -1.4626500000000000 -1.8603600000000000 1.8026800000000001 C 0.6662300000000000 -3.0320100000000001 2.0046700000000000 H 1.1922400000000000 -3.9568900000000000 2.2076400000000000 C -2.9178999999999999 0.5966700000000000 1.7558600000000000 C -4.9785700000000004 1.9471900000000000 1.2104500000000000 H -5.3186600000000004 1.1378400000000000 0.5721800000000000 C -3.6828400000000001 -3.1363099999999999 1.6675599999999999 C -0.7566100000000000 -0.6206300000000000 1.7331799999999999 C -4.0279100000000003 -5.4069300000000000 0.8217500000000000 H -3.6886100000000002 -6.2257100000000003 0.1954100000000000 C -3.2821500000000001 -4.2339099999999998 0.8812100000000000 H -2.3882300000000001 -4.1592300000000000 0.2714700000000000 C -6.0930400000000002 -6.7397900000000002 1.4697800000000001 C -6.2136800000000001 5.3876999999999997 2.1246299999999998 C -5.3384799999999997 4.1824199999999996 2.0719300000000000 C -3.3366899999999999 2.9394700000000000 2.6438600000000001 H -2.4142999999999999 2.8858500000000000 3.2128899999999998 C -4.9015700000000004 -3.2697799999999999 2.3589500000000001 H -5.2456900000000006 -2.4600100000000000 2.9950800000000002 C -4.1120700000000001 4.0912499999999996 2.7370000000000001 H -3.7671700000000001 4.9196900000000001 3.3481299999999998 H 6.3200700000000003 -8.4105799999999995 1.0481499999999999 H 6.1959700000000000 7.2102300000000001 2.7220200000000001 H -6.3808400000000001 7.1349400000000003 2.6075100000000000 H -6.2561200000000001 -8.4795500000000015 0.9169600000000000 Electronic energy (ωB97X-D/6-31G*) = -4586.91265979491 NU-1000 MOF, first excited (S1) state C -8.1262458888275226 -6.0697810653345297 5.1056108144785668 C -7.4227874507411080 -5.2580999586535517 4.0626635637523210 C -8.1473384801134987 -4.2762329919261761 3.3867944181509806 H -9.1993670033661843 -4.1531956463411328 3.6193987533631300 C -7.5248575424653161 -3.4820611949439786 2.4366354827486658 H -8.0943674070886651 -2.7299320736057791 1.8991379631790799 C -6.1650706262412323 -3.6490727537804863 2.1505134011594196 C -5.4484661241638594 -4.6408760350555216 2.8265071684991661 H -4.3917876999768248 -4.7733106242934351 2.6124693696163335 C -6.0697999674708667 -5.4404310061160093 3.7751824841593447 H -5.5014216384684564 -6.2000070780567418 4.3008255373966433 C -6.0288039906158888 -0.6765565889058683 2.2302347036578269 H -6.4380006500771136 -1.2121503309053314 3.0792163357961240 C -5.4735079026315141 -1.4273217139823242 1.1378951638311567 C -4.8431523163798849 -0.7182150941965691 0.0773862224542420 C -5.4921879802294402 -2.8351419503328232 1.1083222384681886 C -4.8790606822079265 -3.5041824003988107 0.0546152976021776 H -4.9307396997382629 -4.5892854201490145 0.0230614113132492 O -9.3052893239107828 -5.8262222292226342 5.4007400311598159 O -7.3791010684953449 -6.9400113588331864 5.6106013138228965 C -2.1395487789851568 6.0729627092885572 -5.2767600470615497 C -2.6652748098091688 5.2445558830216168 -4.1479353601796314 C -3.5940321784106790 4.2449164615706847 -4.4366237081740074 H -3.9103581048916118 4.1087050989005913 -5.4649017405781972 C -4.1003040995423410 3.4522435152575617 -3.4192549427106869 H -4.8375040109821335 2.6870335357628847 -3.6424062421454244 C -3.6825957073815752 3.6395852156480135 -2.0964083604918189 C -2.7513884809807254 4.6436768308990120 -1.8161963411859980 H -2.4170236515612618 4.7879161061276925 -0.7929025886481684 C -2.2451039849928351 5.4417431445089326 -2.8320338058030168 H -1.5158945612512862 6.2121682851835951 -2.6058321361425834 C -3.5193382909291326 0.6743966157032747 -1.9951937358360485 H -2.9661431886391108 1.2113344550260363 -2.7573923094388997 C -4.2160972235389051 1.4240814504230264 -0.9861212673302446 C -4.8429465696194365 0.7166683219971881 0.0773049913394329 C -4.2555416370671990 2.8313013679001053 -0.9927340334091002 C -4.8784149929969640 3.5023647590725813 0.0541720258807764 H -4.9300238558092673 4.5874553156056823 0.0224177657658693 O -2.4747481621524869 5.8293918100808417 -6.4450527475366446 O -1.3282523087380878 6.9432139585264743 -4.8830990680904334 C -8.1260509280189144 6.0735389476267727 5.1050586335340427 C -7.4222316108796722 5.2597761419549771 4.0629597269857438 C -8.1464568697089650 4.2767602897059653 3.3880940841089333 H -9.1983990668547069 4.1533405928729961 3.6209639126406166 C -7.5242584208037115 3.4815585061149434 2.4383347243127580 H -8.0942250587935387 2.7288682652022276 1.9020455231064977 C -6.1645905253683022 3.6481618815795831 2.1508911575506393 C -5.4479922978973319 4.6401774713875277 2.8267479235603448 H -4.3912258291351023 4.7722141731701759 2.6127904595136848 C -6.0690567527334203 5.4406953632492279 3.7750688926306535 H -5.4999230801000998 6.2000918032051677 4.3001623595526093 C -6.0286592828200387 0.6751678765422233 2.2301776868480991 H -6.4377287244644901 1.2108044271337699 3.0791729869365363 C -5.4732582757523458 1.4259233711105073 1.1378374182485995 C -5.4918522647697410 2.8338280654062138 1.1082734399968504 O -9.3051205802684898 5.8300377835070147 5.4002075225991932 O -7.3788839075045844 6.9437886563545543 5.6099560897713996 C -2.1397337325535268 -6.0703573040131076 -5.2761978733625154 C -2.6663184099370594 -5.2436713596039235 -4.1473286597968011 C -3.5960961339664173 -4.2451349850568150 -4.4358687577255829 H -3.9122961770439280 -4.1089686937611551 -5.4641718248814639 C -4.1029264797282146 -3.4536570025221494 -3.4180903673911569 H -4.8409064484272806 -2.6890049950830108 -3.6403621472635090 C -3.6842938902545304 -3.6414179030158462 -2.0956988208711711 C -2.7528479550465557 -4.6452103004185910 -1.8154973636568177 H -2.4187243122497302 -4.7898568766529808 -0.7921826397451750 C -2.2460382036899107 -5.4421643646316618 -2.8317300417309212 H -1.5163680257456646 -6.2123922243459040 -2.6063671116053357 C -3.5197124096828989 -0.6769379456846409 -1.9951456287437348 H 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-2.5530188218864160 -3.6659925364911072 C 3.6901185035733306 -3.6588832829145193 -2.0871278562777107 C 2.8699890159400048 -4.7628949594532761 -1.8008816349095627 H 2.6113674317809283 -4.9770995404363303 -0.7681195533748838 C 2.3561512986727671 -5.5457226513170479 -2.8190064852739680 H 1.7036025723924266 -6.3795421662837022 -2.5833106157948702 C 3.5136945978481067 -0.6910928414797539 -1.9649050589463410 H 2.9143081100019392 -1.2165156460425586 -2.6985531310981195 C 4.2365841808607154 -1.4231958648756380 -1.0062571077050548 C 4.8954888959642213 -0.7131670699004056 0.0422347648822032 C 4.2402922551972013 -2.8615018950012652 -0.9907462152334932 C 4.8206356073237302 -3.5253188397713777 0.0837305387391194 H 4.8595265236481300 -4.6106951178195592 0.0609584291734434 O 2.4649824714165685 -5.8269514231024111 -6.4471681440497477 O 1.3201701900997462 -6.9406299535651472 -4.8838822193921629 C 8.1288970082374572 6.0732809184779777 5.0963253858177708 C 7.4291495949361508 5.2698113044109443 4.0492467433528931 C 8.1176215027165366 4.2119652879040350 3.4503095794927860 H 9.1470817150924510 4.0312894281748575 3.7395854657014738 C 7.4910829445233729 3.4168083641423874 2.5077643971060386 H 8.0363427346512655 2.6079660664756332 2.0312300964428460 C 6.1602529171779796 3.6670518379444430 2.1299884140781016 C 5.4870495673128366 4.7481941892804729 2.7214771472942862 H 4.4521070781069625 4.9392473537194759 2.4534345083277276 C 6.1096933046453188 5.5353163143131301 3.6744850480380777 H 5.5679815635741692 6.3509882797803581 4.1409801190713598 C 6.0151727727263218 0.6892737505275881 2.2054867605775725 H 6.3868873183663641 1.2115900318404269 3.0787428971172801 C 5.5047481567823109 1.4231298676195674 1.1198500037962813 C 4.8956162209618137 0.7114283108306158 0.0420867160012481 C 5.4814018980095103 2.8619291250300982 1.1108903367192233 C 4.8209408866214325 3.5232854540690459 0.0832256683602375 H 4.8594560664365627 4.6086645299638178 0.0606831574092884 O 9.3082570487600655 5.8297595716531454 5.3901960952447903 O 7.3823042180087644 6.9435597442034291 5.6020247530039136 C 2.1312206725188734 6.0728980526063143 -5.2790633098540747 C 2.6636645705752584 5.2543708200364430 -4.1511919154136656 C 3.4923292750644555 4.1698153654754142 -4.4484152300682949 H 3.7330343730365230 3.9688213714042520 -5.4866192211005842 C 3.9932580462265141 3.3770599961633647 -3.4325037091494721 H 4.6567312362602529 2.5509398879010057 -3.6683150167698733 C 3.6892269315762771 3.6570105482187425 -2.0879162037223575 C 2.8691991392768212 4.7611213960159207 -1.8015198091176021 H 2.6104868769485696 4.9748457609638717 -0.7686739902880377 C 2.3555807544409699 5.5449375142542960 -2.8192082826010760 H 1.7033682916328925 6.3787477212172465 -2.5825873492216473 C 3.5138535994161422 0.6887215576729763 -1.9651481159493445 H 2.9145844441398334 1.2138354220454191 -2.6991279585489085 C 4.2367460891676858 1.4212160061311017 -1.0066950574493485 C 4.2403245714611817 2.8596160872758594 -0.9914807428888684 O 2.4651512079440909 5.8293185898396649 -6.4477106523954122 O 1.3203773510931265 6.9431700617505276 -4.8845274362007904 C 8.1287020475569403 -6.0700290944833313 5.0968775669746318 C 7.4293482002504057 -5.2685896215523345 4.0489037135497696 C 8.1180822028818316 -4.2117010550061718 3.4489182478372959 H 9.1476416964556915 -4.0312138070160302 3.7379249576316580 C 7.4912280805023190 -3.4176061503090893 2.5059508571202000 H 8.0359953908771740 -2.6091829157724957 2.0282256315286231 C 6.1602527169030399 -3.6684748317802724 2.1294401007978134 C 5.4872425739544495 -4.7496083876764894 2.7210267870934777 H 4.4524544265604327 -4.9412630199904823 2.4528616003393062 C 6.1101957411078613 -5.5356665256854383 3.6744661234093154 H 5.5692580673534744 -6.3515087514661115 4.1415443744466378 C 6.0149536837827222 -0.6912278840969873 2.2055973595234164 H 6.3863868545046394 -1.2137321105702237 3.0788681716374668 C 5.5044249990795393 -1.4249162867798577 1.1199722859890666 C 5.4809967259541938 -2.8636252175984525 1.1109727616822513 H 7.8770523237678773 -7.4288978118116322 6.2817434223440891 H 1.0837256509735562 -7.4855942901078212 -5.6522832240256315 H 7.8775563965575905 7.4325554839956638 6.2806627573364366 H 1.0841032942157114 7.4880191172806496 -5.6530810955902080 Electronic energy (ωB97X-D/6-31G*) = -4586.81129691485 Na(TBAPy)(DMF) MOF dimer cation, +1 charge on monomer 1 (atoms 1–78) O -1.7057180801141523 -8.1378703557719820 2.9482850141086470 O -3.5870368242385600 -8.0368560284833030 1.7494249444639243 C -0.3934945038908039 0.2018650186519553 1.7760810760067309 C -4.1398592323397203 1.1205560827372429 1.9865915064677468 C -2.8539311687421107 0.3889569358721738 1.9688681001400916 C -1.3952701382114652 2.4024390405228222 2.0805075046399990 H -2.2545904007982966 3.0192895026159348 2.3151051128471534 C -1.5604334059413043 1.0112811164879685 1.9154073578584274 C -0.5016109288263632 -1.2173452789014023 1.7458249254371314 C -2.9146141862666273 -1.0024570622575617 1.9806542329372216 H -3.8854285622629590 -1.4782478377498385 2.0666486792945582 C -4.3660514830851511 2.2174692605890320 1.1422428885945242 H -3.5594672070859832 2.6009385853555793 0.5278209753136508 C -1.7922768230451362 -1.8183221505364660 1.9095620656641445 C -2.4247104734076856 -6.0286375234456129 2.3139272899835190 C -1.3763567070071223 -5.4155094848356669 2.9986435080241356 H -0.7231137965306851 -6.0073015982421110 3.6299487233680838 C -1.9925848388774994 -3.2753846076292450 2.0420242533943025 C -3.2818147007549809 -5.2599137470507866 1.5235615708309074 H -4.0948392500109110 -5.7538308437051446 1.0021038585315141 C -1.1713442955300504 -4.0483695766505727 2.8746215958475370 H -0.3795417173890968 -3.5739673436455908 3.4450539095190562 C -0.1558950390572640 2.9916257744084067 1.9906016003447597 C -3.0637632826962218 -3.8984008367435132 1.3821270384817768 H -3.7028141728820723 -3.3185983947467497 0.7229786256402140 C -6.7180492037392652 2.1851203891119955 1.6806309175766376 C -5.6401090902308795 2.7392396107105941 0.9900918149599288 H -5.8332498528419228 3.5417465570351419 0.2874944240784930 C -2.6303076011089472 -7.5141579254516380 2.3372317002067517 C -6.5005554596688819 1.1374285296671516 2.5751116300956962 H -7.3329437234347630 0.7127296704848691 3.1258718104358958 C -5.2235685950216135 0.6138263118434534 2.7251386518453260 H -5.0663844490709611 -0.2019601341548988 3.4238246851835830 O 2.1953314520039866 9.1634897087993501 0.8170329962756609 O 4.0766506470302026 9.0624851902294772 2.0159131553634526 C 0.8939470223554707 0.8119414576895535 1.6936448341031298 C 4.6456864577287060 -0.0958057265690219 1.6268890541208472 C 3.3550336988543781 0.6279803436763579 1.5546789665809631 C 1.9077139366957672 -1.3951096681228392 1.4791170371069378 H 2.7789041227505757 -2.0168707983584655 1.3135126957800720 C 2.0636670578755587 0.0016812064270370 1.5959485968044171 C 1.0054010088191905 2.2301079330415505 1.7332052241721310 C 3.4191040775559518 2.0164985016683548 1.5082767087775824 H 4.3931661001460416 2.4884650036817004 1.4444047646989311 C 4.8543112990936956 -1.0985866574409795 2.5854055893798580 H 4.0363249672003958 -1.4202544513099553 3.2224508465026855 C 2.2979735713865725 2.8352086766160181 1.5829724516481523 C 2.9104875119852833 7.0584246861774593 1.4370361443553079 C 1.8497493493717312 6.4836850632338940 0.7449162741058629 H 1.1635322569592608 7.1208389874446629 0.2067805818687689 C 2.4991398663567881 4.2955754887777271 1.5375570652365402 C 3.7737794917671481 6.2545384065639791 2.1816252609755264 H 4.5894230700286647 6.7222813891205790 2.7222696487433535 C 1.6603087357045569 5.1116899610644300 0.7703059706003467 H 0.8632642132656179 4.6715409449926888 0.1838333821492496 C 0.6658544286612801 -1.9841924085840428 1.5376374532219894 C 3.5629306286411211 4.8858921252972278 2.2404655516725880 H 4.2062440082143953 4.2729997103245605 2.8644844546959622 C 7.2134117531591846 -1.1480019850926018 2.0610348903265403 C 6.1234671145312980 -1.6173540724806847 2.7964883652607262 H 6.2998107562194061 -2.3614158216806880 3.5652912066193001 C 3.1199209729987905 8.5397772784790096 1.4280863101775565 C 7.0099204710195959 -0.1835699724525444 1.0722664041536518 H 7.8458329262609769 0.1735933178442868 0.4803497652945901 C 5.7391007381263321 0.3345048850276027 0.8587604465469720 H 5.5941786749768800 1.0814863819697060 0.0839267441768942 O 9.5401221563172385 -1.1820718840896196 1.7810629656097094 O 8.7049778026298608 -2.5055896377439479 3.3299800491122178 C 8.5687003319040898 -1.6780404175041264 2.4319238025145653 O -9.0505083483114106 2.2077011368324282 1.9842651346426283 O -8.2153644011684346 3.5312088087780249 0.4353579604221684 C -8.0790869452284610 2.7036596795348524 1.3334042074447774 H 10.3611602347039895 -1.5745329302366529 2.1220911675903604 H -1.8878213605364675 -9.0916573863273680 2.9010807351664498 H -0.0705156497085771 4.0592658709160956 2.1499516812730448 H 2.3556153065076075 10.1193950628988372 0.8854003308207756 H 0.5873290568645579 -3.0560864379898378 1.4048965580110286 H -9.8766111770616369 2.5763565204364784 1.6326476781571844 O -1.8210858285907838 -9.3299642942864658 -0.8551636910756922 C -0.5006533022837528 -7.6022550008231127 -1.6228929965003658 C -1.0623807381803461 -6.7025126722540689 -0.7187894313155979 H -1.8235479124337832 -7.0420808787665612 -0.0265472715223470 C 0.4499160979413797 -7.1447093420126366 -2.5369781357450565 H 0.8762828694475961 -7.8510577506782910 -3.2406763075940930 O -0.3139378431001863 -9.8464813607123070 -2.4392695801255653 C -0.8948107322822493 -9.0495294903874157 -1.6504751980468453 O 9.0524817262563815 -2.2981973311372541 -1.7436221704872390 C 2.5458191153480159 -1.8723625349186028 -1.7231720410877664 C 1.6314748518090523 -0.7929168121815194 -1.7183952401030074 C 4.6155224370202985 -0.9112125558201580 -2.7994555786885447 H 3.9809851642175604 -0.3319693903370727 -3.4635209075931006 C -1.6605863965472036 -2.6224223202376344 -1.8721675590665230 H -2.0210595310246116 -3.6397863546049356 -1.9675626727525077 C 0.6790853948283312 -3.4631257338867987 -1.6729237765573293 C -0.2468667998487837 -2.3982816544348431 -1.7382438664388165 C 4.8858870689562206 -2.4750705101291297 -0.9996438157682841 H 4.4670963285464680 -3.0978644765795482 -0.2142094807304855 C 0.2277832560312387 -1.0547366907803990 -1.7450188801535034 C 0.2622983392424194 -4.8942374592458355 -1.6462284687097706 C 6.8344401106681385 -1.6704834573570757 -2.1846887208800436 C 2.0561136419655544 0.5760165322325611 -1.6156523356133767 H 3.1120932343673355 0.7805746769126768 -1.4748253709996986 C 2.0417470249997662 -3.1720200759392072 -1.6828768985819549 H 2.7430698124908202 -4.0017202104959368 -1.6782917408044888 C 4.0304315895304015 -1.7171507221339728 -1.8127313569542227 C 8.3027075729362618 -1.6447546035114649 -2.5117401018142380 C 5.9915548156494856 -0.8907856313220681 -2.9825353112583661 H 6.4360050330707450 -0.2960860055823767 -3.7727979363187658 C 0.8179073965235865 -5.8056293763604883 -2.5540944328328439 H 1.5308001032503060 -5.4558015115227034 -3.2951409887975265 C 6.2669747107597225 -2.4546480699391311 -1.1782502047711492 H 6.8992404475375340 -3.0549683777341925 -0.5320391354893721 C -0.6688120135314392 -5.3699310083146683 -0.7160946268171623 H -1.0986728738928575 -4.6921478575578428 0.0146680992182693 O 8.7047301781633308 -1.0163566362396907 -3.5176590614800407 O -9.5431900168740338 1.2771236540875566 -1.9605219760479577 C -3.0354349402310552 0.8452553299146847 -1.8958662996387050 C -2.1165593479710822 -0.2285317162263463 -1.8523721957457639 C -5.1238996777593737 -0.1451441831416073 -0.8904272984581318 H -4.4977914604192923 -0.7276677415312427 -0.2217302280163735 C 1.1738343696318569 1.6013307813042412 -1.6336389995954506 H 1.5376750684953173 2.6153211167112764 -1.5083366389394359 C -1.1691258125544230 2.4401330248668147 -1.9045720633872547 C -0.2400417444949058 1.3818805182370624 -1.7880815646853185 C -5.3609875428784175 1.4562577061561461 -2.6598928779564828 H -4.9270193471590114 2.0894556596655289 -3.4282887090099892 C -0.7137647738698607 0.0375335320238557 -1.7895995651273759 C -0.7640074296618129 3.8711452717185821 -1.9855421443115593 C -7.3268835692253100 0.6384889515848780 -1.5142511450303422 C -2.5413954018763731 -1.5985069222275734 -1.9326630116371981 H -3.5935241814290233 -1.8079601429430530 -2.0888443833182184 C -2.5305782928272613 2.1442003094901203 -1.9424619063874013 H -3.2350604806478072 2.9687402433752572 -2.0100111358528197 C -4.5205912930068575 0.6812616761348794 -1.8479148176752398 C -8.7934154422237167 0.6236909171738564 -1.1924039544279657 C -6.4993300409130743 -0.1646608778952370 -0.7243391266226066 H -6.9555143200353191 -0.7663874062060712 0.0532937789221685 C -1.4048780780854901 4.8319498410267006 -1.1904250510826011 H -2.1762596452261387 4.5197507729588988 -0.4916542695153550 C -6.7453918003428015 1.4389509631722137 -2.4979542365892708 H -7.3689338996909228 2.0654369014570939 -3.1274638565574486 C 0.2292733092698868 4.3087787863029110 -2.8715197359774653 H 0.7074375063362546 3.5942746021439018 -3.5341394460240929 O -9.1954384539951803 -0.0047171318066527 -0.1864750854801130 O 1.3303875142964943 8.3088902870546271 -2.8489904736405745 C -0.0130129019556202 6.5859682508226438 -2.0986054687019524 C 0.6088494100063048 5.6458495390341401 -2.9213964629836759 H 1.3923895875044567 5.9555258203389405 -3.6045497478670776 C -1.0422805169160643 6.1702470936957390 -1.2511876241341331 H -1.5247129549680980 6.9102913935210211 -0.6219197810730862 O -0.1767704327316550 8.8254075926659734 -1.2648645668345939 C 0.4041024564504128 8.0284557223410875 -2.0536589489133075 H 9.9622074914279484 -2.2302941349867154 -2.0803712390207192 H -2.0491757488155380 -10.2706902463549223 -0.9481589893182794 H -10.4583074435040242 1.1945023042223357 -1.6449476996794823 H 1.5426748197764626 9.2549782539631771 -2.7733297406404112 Electronic energy (ωB97X-D/6-31G*) = -4586.78571976621 K(TBAPy)(DMF) MOF dimer cation, +1 charge on monomer 1 (atoms 1–78) O -5.4911600671757581 -6.5247406613872387 -2.7605103889143767 O -7.3528704466655501 6.6449937404672168 -1.9369773751375419 O -7.2198532482432327 -5.5030223014704385 -1.7518413974886553 O -5.6252225838101468 7.7237428162607227 -0.9848276026195465 C -5.1671600437512826 -4.2396893481329183 -2.1046555225496197 C -0.6408220849363686 -1.7779966973916177 -1.4275472106104976 H -1.1541371254084101 -2.7084374098707031 -1.2216972709288207 C -5.6324429590233587 -3.1544693532192110 -1.3551538762895392 H -6.5888345774113430 -3.2407584707811989 -0.8508742219078689 C -3.6603442411291289 3.1065730832847156 -1.6966047738785102 C -2.8312415643175202 -0.6138409352114931 -1.7635407000777383 C -5.6778395535742163 4.3448526084665460 -2.2874014571143606 H -6.6248211935503720 4.4034035687958806 -2.8129989199408283 C -1.4099854092376394 1.8581818210253858 -1.8443149057046457 C -3.4984822707851624 0.6156080217368455 -1.7719427332849822 H -4.5831708163652252 0.6060980089195225 -1.7992957466033699 C -1.3930692643277722 -0.6049879254939777 -1.6613774185084262 C 0.7356002523390835 -1.7695333177103545 -1.4300630245189521 H 1.2617046169009754 -2.6937899160538161 -1.2292443496786225 C -2.8499280265549629 1.8538073839226590 -1.7637785039856970 C -4.8889088787548296 3.2032723426991008 -2.3745800846538017 H -5.2231519841270959 2.3875613697452165 -3.0084077932500244 C -3.6234769118525185 -1.8731354720987237 -1.8718542807479135 C -0.6873388912015358 0.6306064361005335 -1.7519756605278165 C -3.9399919553604046 -4.1258716103300692 -2.7613208420258526 H -3.5777560200345051 -4.9442029648810459 -3.3746831720344574 C -3.1884784872262202 -2.9578134829884233 -2.6558208106123780 H -2.2669532819307476 -2.8802149931362195 -3.2236940462614281 C -6.0241646603512207 -5.4634805206951622 -2.1828730547872146 C -6.1470599698197006 6.6621363527314514 -1.4947390596299945 C -5.2623859975492300 5.4477697132382499 -1.5339099459529673 C -3.2712836240202194 4.2092418451868383 -0.9145232292004604 H -2.3646719575801498 4.1597478635599208 -0.3201424893972747 C -4.8727844196557628 -1.9978093487365536 -1.2386029012898032 H -5.2460115890262120 -1.1915118299577647 -0.6152148670132744 C -4.0494172152812666 5.3632501232762859 -0.8444319017460442 H -3.7187015547826556 6.1923501418749609 -0.2272954336764683 O 5.5699184260116521 7.8055819437864988 -0.8750824815576288 O 7.4316288057568887 -5.3641523580684973 -1.6986154955420805 O 7.2986116070791267 6.7838635838696941 -1.8837514729833547 O 5.7039809429014845 -6.4429014338620094 -2.6507652680600762 C 5.2310721970575562 5.5270688139143669 -1.5256800656738261 C 0.6987255549830147 3.0482686196360325 -2.0962103167223072 H 1.2124047923014905 3.9751053859927032 -2.3200846540493067 C 5.6698611381445785 4.4383161668343796 -2.2864417927966607 H 6.6188701056957377 4.5158169271707038 -2.8059263773921654 C 3.7285088463298575 -1.8287845814400812 -1.8613170414291937 C 2.8892667592796113 1.8913604606517538 -1.7813415750918620 C 5.7642169679046740 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4.1723988537170236 3.5958652820171153 C 7.5269251127493604 3.4890417277856995 2.4266949711373011 H 8.0990921620330489 2.7463817321789334 1.8787265574557532 C 6.1629418554456681 3.6444037082380709 2.1558812002156338 C 5.4414392250394030 4.6219547179023062 2.8464107728259553 H 4.3810435724615830 4.7435435196789904 2.6442349111870196 C 6.0640313342878978 5.4233750513242978 3.7926577329788786 H 5.4938517425654361 6.1727675442882193 4.3306937556760232 C 6.0214351251515330 0.6751534091022048 2.2362527966105379 H 6.4295920430032618 1.2121625980563606 3.0849156504800401 C 5.4694766176421830 1.4251581688529751 1.1410675573143187 C 4.8440035501914478 0.7167975814731999 0.0774478209325561 C 5.4903249596721579 2.8325185930354051 1.1114917340536099 C 4.8836660005664534 3.5024130398521014 0.0547152630411911 H 4.9415708527836006 4.5870654664259325 0.0231042815771312 O 9.3067804064803834 5.8303415904263680 5.3945189145191206 O 7.3806808651163314 6.9441024727485559 5.6052520107953230 C 2.1355124650103554 6.0727952858953049 -5.2786340476705398 C 2.6657727569910015 5.2461270672851548 -4.1499502365038605 C 3.5770048158471246 4.2314071781126659 -4.4429693435154727 H 3.8786395027826175 4.0826958092047843 -5.4740278545610481 C 4.0882530077273733 3.4403928378561583 -3.4261691007658359 H 4.8155049631143196 2.6669514212686352 -3.6538254658986089 C 3.6927776876812257 3.6425215564709901 -2.0984751095598577 C 2.7826982784876271 4.6651789203021838 -1.8137628030124988 H 2.4738196345896433 4.8291927460434474 -0.7852393900541782 C 2.2730446254971488 5.4625999131993277 -2.8284673763948875 H 1.5664401966059582 6.2522435833916905 -2.5964220870208421 C 3.5281208337675967 0.6740635536617530 -1.9982137772641162 H 2.9801831755777211 1.2105519933062419 -2.7645240199227454 C 4.2225160167199780 1.4253095454925915 -0.9882911872924682 C 4.2637787476232694 2.8325155505204687 -0.9948893380249907 O 2.4700825484481257 5.8291596574575006 -6.4470872294130324 O 1.3244331731335999 6.9430597542498598 -4.8845744868066205 C 8.1277089393806587 -6.0694903376053890 5.1011147205016405 C 7.4227766232603454 -5.2542497966786321 4.0619772764873359 C 8.1516465274420735 -4.2845222115242114 3.3737740475278089 H 9.2073478400199740 -4.1716496673399872 3.5952133380724556 C 7.5274785767752128 -3.4892864116535480 2.4254538918132940 H 8.0991442807271294 -2.7471630862598824 1.8763209750436172 C 6.1634247497345855 -3.6451009825273633 2.1559509327491106 C 5.4418482447119736 -4.6223311903898976 2.8466816843577778 H 4.3815090212690331 -4.7442390111048027 2.6444900212516265 C 6.0646727804133462 -5.4226210841758871 3.7934229895355869 H 5.4951131771740656 -6.1718473259065583 4.3322872432754398 C 6.0216152881004659 -0.6763650904906189 2.2363392614446407 H 6.4298558783030408 -1.2133613501207468 3.0849793528848335 C 5.4697821744289028 -1.4264837527120986 1.1412735075660534 C 5.4907182613709926 -2.8337251702134489 1.1119665953015327 H 7.8753849340421898 -7.4296959187136808 6.2853627958835308 H 1.0700601859936154 -7.4744183035921692 -5.6527169446456780 H 7.8753103036747083 7.4341470597458930 6.2839600820007249 H 1.0702087475737072 7.4768698759295766 -5.6540000578075036 Electronic energy (ωB97X-D/6-31G*) = -4586.69303839470 Transition Energies Calculations at ωB97X-D/6-31+G* level. Transition energies in eV in first column and oscillator strength in second column. pyrene, S0 geometry 4.0959 0.0002794944 4.2697 0.3949839815 4.8719 0.0000000000 5.1874 0.0000000000 5.4697 0.5897915707 5.6697 0.0000000000 5.9009 0.0000000000 5.9831 0.0000000000 6.0340 1.5047452951 6.0559 0.0000000000 TBAPy monomer, S0 geometry 3.6498 1.2593189928 3.8883 0.0003738245 4.5394 0.0000000029 4.6848 0.0000001161 4.7647 1.7759117573 4.8833 0.0000000001 4.9729 0.0000000014 5.0824 0.0000001186 5.0838 0.0440471580 5.0902 0.0329904812 5.1252 0.2209102149 5.1339 0.0000000249 5.1721 0.2954838655 5.2473 0.0000000044 5.2475 0.0000000232 5.2493 0.0064518769 5.2506 0.0038055363 5.3439 0.0000000020 5.4444 0.0000000009 5.6143 0.1870336805 5.6429 1.4943916120 5.6599 0.0000000242 5.7025 0.0000000051 5.7465 0.0000000077 5.8473 0.0827278028 5.8811 0.0271233908 5.9147 0.0789837976 5.9459 0.0000000041 5.9711 0.0000000037 6.0037 0.0000000029 Na(TBAPy)(DMF) MOF dimer, S0 geometry 3.3655 0.6610275399 3.4474 1.0065048540 3.6878 0.0335690974 3.6947 0.0337557185 3.7790 0.0033321970 3.8102 0.0006431993 4.4060 0.0749824890 4.4426 0.0756476040 4.4642 0.0352439814 4.5120 0.7413294744 4.5618 1.3955548313 4.6114 0.2298650432 4.6244 0.5815672771 4.6583 0.0628580055 4.7488 0.1673925840 4.7822 0.0066112118 4.8054 0.0034380326 4.9031 0.0097864546 4.9133 0.0237922003 4.9227 0.0067936874 4.9344 0.0091479662 4.9415 0.0047319982 4.9480 0.0261423724 4.9640 0.0105625655 4.9704 0.0141736552 4.9789 0.0278461395 4.9852 0.0042316418 5.0064 0.0327503167 5.0129 0.0144826930 5.0258 0.0032515847 K(TBAPy)(DMF) MOF dimer, S0 geometry 3.1821 0.0000006633 3.4441 1.8639471686 3.5946 0.0000535331 3.6172 0.4597705529 3.6855 0.0000012708 3.7182 0.0022743933 4.2485 0.0000014260 4.3481 0.0076666471 4.3815 0.0065293642 4.4116 0.0000089328 4.5286 0.0000194287 4.5330 2.3838258158 4.5903 0.0000037558 4.6000 0.0030782850 4.6568 0.0000072459 4.6886 0.2313276080 4.7244 0.2386227692 4.7428 0.0480032657 4.7572 0.0004933028 4.7707 0.0343490841 4.7747 0.1256534349 4.7868 0.0008935648 4.7918 0.0343434528 4.7974 0.0086533289 4.7999 0.0135604870 4.8085 0.0000423247 4.8172 0.2458389437 4.8265 0.0665039638 4.8337 0.0000067749 4.8596 0.0003148643 NU-1000 MOF, S0 geometry 3.6278 0.0000001217 3.7051 2.2518520562 3.8889 0.0023185952 3.8893 0.0041351815 4.5040 0.0000004745 4.5110 0.0006731187 4.7130 0.7877847311 4.7659 0.2095161267 4.7673 0.7992437359 4.7942 1.3011256917 4.9121 0.0000003227 4.9129 0.0000004633 4.9534 0.0000023905 4.9778 0.0021403737 5.0979 0.0031577290 5.1030 0.0146488181 5.1042 0.0001972544 5.1111 0.0867731914 5.1136 0.0414421550 5.1148 0.0050610485 5.1344 0.0000529075 5.1368 0.0003277585 5.1429 0.0000531427 5.1464 0.0065827462 5.1517 0.2122542519 5.1770 0.6356539989 5.1960 0.0000830208 5.2050 0.3398781825 5.2324 0.0000020717 5.2334 0.0001537724 TBAPy monomer, S1 geometry 3.0574 1.4804901428 4.2764 0.0000001391 Na(TBAPy)(DMF) MOF dimer, S1 geometry 2.9522 0.9666267030 3.3641 0.0298046057 K(TBAPy)(DMF) MOF dimer, S1 geometry 2.8796 0.0049865643 3.1742 1.0579643555 NU-1000 MOF, S1 geometry 3.1165 1.1285228226 3.6623 1.3417237177