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{"sheet":"Relative energies (Scheme 1)","index":0,"n_rows":109,"n_cols":10,"rows_kept":109,"cut":false,"hidden":false,"merged":[[95,0,95,8],[13,0,13,8],[77,0,77,8],[53,0,53,8],[0,4,0,5],[0,7,0,8],[86,0,86,8]],"flags":["formulas_cached_only"]}
["Species","E(tot) B3LYP/6-31G*, Hartree","ZPE, kcal/mol","Comment","Relative energies, kcal/mol",null,"E(tot) ROMP2/6-31G* (DFT), Hartree","Relative energies, kcal/mol"]
["CH5+",-40.7234847,31.691739788,"Proton Affinity",-125.39999245719997,null,-40.5313584,-121.46808068115286]
["CH4",-40.5183891,28.392294837,null,null,null,-40.3325287]
["H2",-1.1754824,6.3673388965,null,null,null,-1.1441222]
["H3+",-1.3283575,12.9649737795,null,-89.3329426804501,null,-1.2962355,-88.85490594335008]
["C60",-2286.1742151,235.366413,null,null,null,-2279.62772]
["C60•− ",-2286.2501263,231.1161414165,"Electron Affinty",51.884549583540206,null,-2279.7181152,60.973259583421736]
["C60H+",-2286.5220028,242.3795834,"Proton Affinity",211.22691533316646,null,-2279.9518276,196.36742762215852]
["N (doublet)",-54.4789986,0,"Doublet/quartet gap",66.19647916260341,null,-54.3286153,80.28092989009745]
["N (quartet)",-54.5844894,0,null,null,null,-54.4565511]
["NH4+",-56.8938883,31.2869961605,null,null,null,-56.7002924]
["1• (N@C60, doublet)",-2340.7158046,235.7120209945,"Encapsulation of N",27.265702793591316,null,-2333.9694143,72.41934113401871]
["1••• (N@C60, quartet)",-2340.75671,235.452859571,"Encapsulation of N",1.338014268693371,-25.927688524897917,-2334.0952356,-6.793881341607346,-79.21322247562603]
["STEP 1 (PROTONATION)"]
["2a+ (N@C60H•+, doublet)",-2341.0644609,242.3309912005,"1 + H+ → 2a+",-212.1661702789314,null,-2334.2944921,-197.3704375329054]
[null,null,null,"1 + CH5+ → 2a+ + CH4",-86.76617782182507,null,null,-75.90235685175256]
[null,null,null,"1 + H3+ → 2a+ + H2",-122.83322759848129,null,null,-108.51553158955534]
[null,null,null,"Doublet/quartet gap",24.889142614735533,null,null,78.1641971574893]
["2a+ (N@C60H•••+, quartet)",-2341.1044782,242.5530845,"1 + H+ → 2a+",-211.127624368769,0,-2334.4194086,-196.32141221476866,0]
[null,null,null,"1 + CH5+ → 2a+ + CH4",-85.72763191166266,null,null,-74.8533315336158]
[null,null,null,"1 + H3+ → 2a+ + H2",-121.7946816882966,null,null,-107.46650627141858]
["2d+ (N@C60H•••+, endo-6,6-aza bridge, quartet)",-2341.0650024,242.55940465850003,"energy relative to 2a+ (N@C60H•••+, quartet)",24.77775967845173,24.77775967845173,-2334.3593413,37.69912154807298,37.69912154807298]
["TS1g+ (TS of N@C60H+ → endohedrally bound N@C60H+, quartet)",-2341.07302,242.227452133,"energy relative to 2a+ (N@C60H•••+, quartet)",19.41468698595537,19.41468698595537,-2334.3708689,30.133490510287686,30.133490510287686]
["2b+ (N@C60H•••+, endohedrally bound, quartet)",-2341.0872017,242.931517792,"energy relative to 2a+ (N@C60H•••+, quartet)",11.219601168594721,11.219601168594721,-2334.407067,8.122904537279709,8.122904537279709]
["TS1i+ (TS of N-escape from quartet N@C60H+ by breaking [6,6]-bond)",-2340.9704845,240.292212835,"energy relative to 2a+ (N@C60H•••+, quartet)",81.82144802501927,81.82144802501927,-2334.2714632,90.5762723163163,90.5762723163163]
["TS1h+ (TS of N-escape from quartet N@C60H+ by breaking [5,6]-bond)",-2340.9460344,240.0310728,"energy relative to 2a+ (N@C60H•••+, quartet)",96.90297801609142,96.90297801609142,-2334.2131043,126.93589644102792,126.93589644102792]
["2c+ (N@C60H•••+,endo-5,6-aza bridge, quartet)",-2341.0740855,242.2250114,"energy relative to 2a+ (N@C60H•••+, quartet)",18.74363488064563,18.74363488064563,-2334.3730769,28.745508801361552,28.745508801361552]
["2d+ (N@C60H•••+,endo-6,6-aza bridge opposite to H+, quartet)",-2341.0426074,241.8704679,"energy relative to 2a+ (N@C60H•••+, quartet)",38.14189817242686,38.14189817242686,-2334.3336952,53.785972777462426,53.10335617746239]
["2c+ (N@C60H•••+, endo-5,6-aza bridge opposite to H+, quartet)",-2341.0337327,241.3418817,"energy relative to 2a+ (N@C60H•••+, quartet)",43.18227053206334,43.18227053206334,-2334.3364123,52.080966714915505,50.869763914915495]
["TS1a+ (TS of N•@C60H+ → NH•+@C60 by breaking [5,6]-bond, doublet",-2340.9174142,240.2216508,"energy relative to 2a+ (N@C60H•••+, quartet)",90.16386079309913,115.05300340783464,-2334.1479394,89.85387110016839,168.01806825765766]
["TS1b+ (TS of N•@C60H+ → NH•+@C60 by breaking [6,6]-bond, doublet)",-2340.8783244,237.726631,"energy relative to 2a+ (N@C60H•••+, quartet)",112.19806184623437,137.08720446096987,-2334.1154619,107.73879108636416,185.90298824385343]
["TS1e+ (TS of endohedrally bound N•••@C60H+ → NH•••+@C60 by breaking [5,6]-bond, quartet)",-2340.8934813,240.2627198885,"energy relative to 2a+ (N@C60H•••+, quartet)",130.1121946089416,130.1121946089416,-2334.1886426,142.51749266558193,142.51749266558193]
["TS1f+ (TS of endohedrally bound N•••@C60H+ → NH•••+@C60 by breaking [6,6]-bond, quartet)",-2340.8597099,238.3153723,"energy relative to 2a+ (N@C60H•••+, quartet)",149.3567213488704,149.3567213488704,-2334.1622691,157.11976687553152,157.11976687553152]
["TS1a+ (TS of N•••@C60H+ → NH•••+@C60 by breaking [5,6]-bond, quartet)",-2340.9571938,240.1398292,"energy relative to 2a+ (N@C60H•••+, quartet)",90.00910490179342,90.00910490179342,-2334.2720192,90.07499339934111,90.07499339934111]
["TS1b+ (TS of N•••@C60H+ → NH•••+@C60 by breaking [6,6]-bond, quartet)",-2340.9178669,237.49979556,"energy relative to 2a+ (N@C60H•••+, quartet)",112.04707461740963,112.04707461740963,-2334.2426483,105.86547853303597,105.86547853303597]
["TS1c+ (TS of N•••@C60H+ → NH•••+@C60 by breaking two bonds)",-2340.8235574,238.3459304,"energy relative to 2a+ (N@C60H•••+, quartet)",172.0733166475223,172.0733166475223,-2334.1448106,168.10569958126592,168.10569958126592]
["TS1d+ (TS of N•••@C60H+ → NH•••+@C60 by breaking three bonds)",-2340.7549687,234.84417535600002,"energy relative to 2a+ (N@C60H•••+, quartet)",211.61162244614962,211.61162244614962,-2334.059066,218.40949561096483,218.40949561096483]
["3+ (NH•+@C60, doublet)",-2341.1299574,239.54673154900001,"energy relative to 2a+ (N@C60H+, doublet/quartet)",-43.88393561817534,-18.99479300343981,-2334.3643949,-46.64893072832817,31.5152664291611]
["3+ (NH•••+@C60, quartet)",-2341.128524,239.873036489,"energy relative to 2a+ (N@C60H•••+, quartet)",-17.769015946284867,-17.769015946284867,-2334.4557578,-25.489516328197197,-25.489516328197197]
["4 (NH@C60, singlet)",-2341.3097769,241.04396921600002,"energy relative to 2a+ (N@C60H•••+, quartet)",-130.33599987176603,-130.33599987176603,-2334.612915,-122.93621959475789,-122.93621959475789]
[null,null,null,"energy relative to 2e (N@C60H, singlet)",16.433150893996782,16.433150893996782,null,25.495643093087523,25.495643093087523]
[null,null,null,"electron affinity (reduced from 3+ (NH•+@C60, doublet))",111.34120686832622,4.828249428603306,null,154.451486023919,6.697702675558656]
[null,null,null,"electron affinity (reduced from 3+ (NH•••+@C60, quartet))",112.5669839254812,4.881404568037016,null,97.44670326656072,4.225722017926969]
["4 (NH••@C60, triplet)",-2341.3912496,240.94231,"energy relative to 2a+ (N@C60H•••+, quartet)",-181.56255232824157,-181.56255232824157,-2334.703356,-179.79046550014993,-179.79046550014993]
[null,null,null,"energy relative to 2e (N@C60H, singlet)",-34.79340156247875,-34.79340156247875,null,-31.358602812304497,-31.358602812304497]
[null,null,null,"energy relative to 2b (N@C60H, triplet)",-35.23817577471871,-35.23817577471871,null,-39.50511487278948,-39.50511487278948]
[null,null,null,"electron affinity (reduced from 3+ (NH•+@C60, doublet))",162.56775932480176,7.049660347202354,null,211.30573192931107,9.16315538644059]
[null,null,null,"electron affinity (reduced from 3+ (NH•••+@C60, quartet))",163.79353638195673,7.102815486636065,null,154.30094917195274,6.691174728808901]
["4 (NH••••@C60, quintet)",-2341.3287344,238.5627166,"energy relative to 2a+ (N@C60H•••+, quartet)",null,-144.7132638339798,-2334.6662249,null,-158.86994090476466]
[null,null,null,"energy relative to 2e (N@C60H, singlet)",null,2.0558869317830215,null,null,-10.438078216919251]
[null,null,null,"energy relative to 2a (N@C60H, quintet)",-0.10468588674640955,null,null,-16.326935978880897]
[null,null,null,"electron affinity (reduced from 3+ (NH•+@C60, doublet))",125.71847083054001,5.4517114734554974,null,190.3852073339258,8.255948488250546]
[null,null,null,"electron affinity (reduced from 3+ (NH•••+@C60, quartet))",126.94424788769493,5.504866612889206,null,133.38042457656746,5.783967830618856]
["STEP 1 (HYDROGENATION)"]
["Hydrogen atom",-0.5002728,0]
["12a (N@C60H, singlet)",-2341.2042829,241.637965,null,81.1595639830912,83.22563387093894,-2334.4765386,26.97211062807159,111.66712545304111]
["12e (N@C60H, endohedrally bound, singlet)",-2341.3407588,244.0522549,null,-83.22563387093894,0,-2334.6583389,-111.66712545304111,0,-30.827340311014126]
["32a (N@C60H••,triplet)",-2341.3335033,241.5654296105,null,null,2.0660698878477035,-2334.5194058,null,84.69501482496949]
["32b (N@C60H••, endohedrally bound, triplet)",-2341.3392891,243.5747784,null,-1.6212956756077403,0.44477421223996316,-2334.6445957,-76.54850276448454,8.14651206048498,-22.680828250529146]
["52a (N@C60H••••, quintet)",-2341.3333927,241.5905299905,null,0.09450293068172755,2.160572818529431,-2334.6450314,-78.80615706300787,5.888857761961646,-24.938482549052452]
["52b (N@C60H••••, endohedrally bound, quintet)",-2341.2865535,241.3906153,null,29.19212828177126,31.352701100300663,-2334.594259,31.66024864724625,37.549106409207894]
["1TS1j (TS of endohedrally bound N@C60H → NH@C60 by breaking [5,6]-bond, singlet)",-2341.0553866,239.92951234400002,null,174.95102397988964,174.95102397988964,-2334.4324392,137.63146524137252,137.63146524137252]
["1TS1k (TS of endohedrally bound N@C60H → NH@C60 by breaking [6,6]-bond, singlet)",-2341.1325053,240.2724704,null,126.90126515822189,126.90126515822189,-2334.4319114,138.30562281139257,138.30562281139257]
["1TS1h (TS of N-escape from singlet N@C60H by breaking [5,6]-bond)",-2341.2227277,241.075221,null,71.0886026453405,71.0886026453405,-2334.5231517,81.85421837841162,81.85421837841162]
["1TS1i (TS of N-escape from singlet N@C60H by breaking [6,6]-bond)",-2341.2241717,240.3066304,null,69.41388832734535,69.41388832734535,-2334.5240116,80.54603235948977,80.54603235948977]
["3TS1a (TS of N@C60H•• → NH••@C60 by breaking [5,6]-bond)",-2341.1673554,238.27225975450003,null,102.58751147462124,103.03228568686117,-2334.3611052,172.5904632642317,180.73697532471667]
["3TS1b (TS of N@C60H•• → NH••@C60 by breaking [6,6]-bond)",-2341.1581275,238.3739162935,null,108.47976292869737,108.9245371409373,-2334.4022682,146.86194625481357,155.0084583152985]
["3TS1e (TS of endohedrally bound N@C60H•• → NH••@C60 by breaking [5,6]-bond, triplet)",-2341.1335465,240.2994619,null,125.83011955449086,126.2748937667308,-2334.423958,135.17693630829115,143.32344836877607]
["3TS1f (TS of endohedrally bound N@C60H•• → NH••@C60 by breaking [6,6]-bond, triplet)",-2341.1160862,238.6010208,null,135.08818257736522,135.53295678960515,-2334.3880651,156.00163094078334,164.14814300126827]
["3TS1m (TS of N-escape from triplet N@C60H•• by displacing carbon atom)",-2341.2042731,240.6281209,null,81.77716515182624,82.22193936406617,-2334.4859307,96.61713731745488,104.76364937793986]
["3TS1i (TS of N-escape from triplet N@C60H•• by breaking [6,6]-bond)",-2341.2116833,240.4450664,null,76.94413975500942,77.38891396724941,-2334.5105775,80.96798167283748,89.11449373332246]
["5TS1a (TS of N•••@C60H• → NH••@C60•• by breaking [5,6]-bond)",-2341.1673914,238.2810448875,null,100.85790765938879,103.01848047791819,-2334.4791868,100.7595769204948,106.64843468245644]
["5TS1b (TS of N•••@C60H• → NH••@C60•• by breaking [6,6]-bond)",-2341.1581045,238.3739162935,null,106.77839704094282,108.93896985947222,-2334.4803145,100.14480586342637,106.03366362538802]
["5TS1e (TS of endohedrally bound N•••@C60H• → NH••@C60•• by breaking [5,6]-bond, quintet)",-2341.1027732,238.4337148,null,141.55911194481433,143.7196847633438,-2334.3828419,161.36958685959274,167.2584446215544]
["5TS1f (TS of endohedrally bound N•••@C60H• → NH••@C60•• by breaking [6,6]-bond, quintet)",-2341.0840103,237.6327347,null,152.5320298421941,154.6926026607235,-2334.3647994,171.89044691354337,177.77930467550502]
["5TS1m (TS of N-escape from quintet N•••@C60H• by displacing carbon atom)",-2341.1727585,239.102774,null,98.31173053440256,100.47230335293202,-2334.4449742,123.05003755272378,128.93889531468548]
["5TS1i (TS of N-escape from quintet N•••@C60H• by breaking [6,6]-bond)",-2341.1766754,239.1825212,null,95.93358577375886,98.09415859228827,-2334.4836819,98.84033527955381,104.72919304151552]
["STEP 2"]
["5+ (NH••@C60H+, triplet)",-2341.7408672,248.0125337,"4 + H+ → 5+",-212.31814166740634,-393.8806939956479,-2335.0287082,-197.09137264589845,-376.8818381460484]
[null,null,null,"4 + CH5+ → 5+ + CH4",-86.91814921029999,null,null,-75.62329196474559]
[null,null,null,"4 + H3+ → 5+ + H2",-122.98519898693394,null,null,-108.23646670254837]
["TS2a+ (TS of NH••@C60H+ → NH2••+@C60 by breaking [5,6]-bond, triplet)",-2341.5932376,246.23347278100002,"Barrier",90.85991556224582,-303.02077843340214,-2334.8802566,91.37572837122758,-285.50610977482074]
["TS2b+ (TS of NH••@C60H+ → NH2••+@C60 by breaking [6,6]-bond, triplet)",-2341.5542229,243.1053379235,"Barrier",112.21387559457139,-281.6668184010765,-2334.8463976,109.49443767430319,-267.3874004717452]
["6+ (NH2••+@C60, triplet)",-2341.7824671,247.676744631,"Reaction energy",-26.43972631881806,-420.320815513516,-2335.0872819,-37.091342269228164,-413.9731804152765]
["7 (NH2•@C60)",-2342.0433232,249.431261193,"Relative energy",{"$error":"#REF!"},-582.2559798345807,-2335.3404193,{"$error":"#REF!"},-571.0647871585854]
[null,null,null,"Electron affinity",161.93516432106463,7.0222282171649715,null,157.0916067433089,6.812190040240385]
["STEP 3"]
["8+ (NH2•@C60H+)",-2342.3918653,256.424227061,"7 + H+ → 8+",-211.72051303196977,-793.9764928665504,-2335.6652617,-196.84872613470725,-767.9135132932927]
[null,null,null,"7 + CH5+ → 8+ + CH4",-86.3205205747698,1468822.7474785428,null,-75.3806454535544,1464627.802796382]
[null,null,null,"7 + H3+ → 8+ + H2",-122.38757035151967,1468822.7474785428,null,-107.99382019135717,1464627.802796382]
["TS3a+ (TS of NH2•@C60H+ → NH3•+@C60 by breaking [5,6]-bond)",-2342.2479878,253.6424774475,"Barrier",87.5027484728405,-706.4737443937099,-2335.5201116,88.3013170625361,-679.6121962307566]
["TS3b+ (TS of NH2•@C60H+ → NH3•+@C60 by breaking [6,6]-bond)",-2342.2076271,251.5654210025,"Barrier",110.75241470438846,-683.224078162162,-2335.4914844,104.18810057583954,-663.7254127174531]
["9+ (NH3•+@C60)",-2342.4544644,257.688031194,"Reaction energy",-38.01772580827159,-831.9942186748219,-2335.7536356,-54.191657669099385,-822.1051709623921]
["10 (NH3@C60)",-2342.7175559,258.9087087,"Relative energy",-201.88946392179014,-995.8659567883406,-2336.0085501,-212.93225060073235,-980.8457638940251]
[null,null,null,"Electron affinity",163.87173811351857,7.10620666117377,null,158.740592931633,6.88369740795705]
["STEP 4"]
["11+ (NH3@C60H+)",-2343.0683518,266.1668594,"10 + H+ → 11+",-212.8696091109661,-1208.7355658993067,-2336.3352413,-197.74368086634587,-1178.589444760371]
[null,null,null,"10 + CH5+ → 11+ + CH4",-87.46961665385976,null,null,-76.27560018519301]
[null,null,null,"10 + H3+ → 11+ + H",-123.53666643049374,null,null,-108.8887749229958]
["TS4b+ (TS of NH3@C60H+ → NH4+@C60 by breaking [6,6]-bond)",-2342.88139,260.8424168,"Barrier",111.9940869000394,-1096.7397028621672,-2336.1536573,108.62124244795598,-1069.9682023124149]
["TS4a+ (TS of NH3@C60H+ → NH4+@C60 by breaking [5,6]-bond)",-2342.9221253,263.5420673195,"Barrier",89.13233666950725,-1119.6018400780492,-2336.1872564,90.23713852589668,-1088.352306234474]
["12+ (NH4+@C60)",-2343.0822103,268.108453951,"Heat of Reaction",-6.754614198980789,-1215.4903117540375,-2336.3667368,-17.822130906467464,-1196.4115756668384]
["13 (NH4@C60)",-2343.28058256,264.1796169715,"Relative energy",-135.1620443283644,-1343.899626419891,-2336.5801836,-155.69086263052273,-1334.2803073908935]
[null,null,null,"Electron affinity",128.40931466585363,5.568398417810954,null,137.8687317240553,5.978600770478062]
[{"$nulls":4},-1555.02725078866,null,null,-1530.6017196056623]
[{"$nulls":4},-83.92121290108028,null,null,-156.46321814645563]
["13a ((NH2+H2)@C60)",-2343.1804004,260.222321,"energy relative to 13 (NH4@C60)",58.90796115889691,null,-2336.4536719,75.42999763981612,-1258.8503097510777]
["13c ((H+H3N)@C60)",-2343.2098813,264.747513069,"energy relative to 13 (NH4@C60)",44.93360840951891,null,-2336.4733954,67.57850608553179,-1266.7018013053619]
["TS (H + H3N)@C60 → NH4@C60",-2343.2078363,263.3716444,"inversion barrier",-0.09261174167232866,null,-2336.4701453,0.6635999569872411]

{"sheet":"EA(NH4+@C60n-) vs EA(C60n-)","index":1,"n_rows":14,"n_cols":20,"rows_kept":14,"cut":false,"hidden":false,"merged":[],"flags":["formulas_cached_only"]}
["EA(NH4+@C60n−)",{"$nulls":8},"EA(C60n−)"]
["Charge","Mult.","E(B3LYP/6-311+G(d,p)",null,"Q(NH4) Mulliken","Q(NH4) NBO","Electron Affinity",null,null,"Charge","Mult","E(B3LYP/6-311+G(d,p)","Electron Affinity",{"$nulls":4},"EA(NH4@C60)","EA(C60)","DeltaEA"]
[1,1,-2343.5339491,null,null,null,5.7114590509629375,null,null,0,1,-2286.609194,2.5858203862352163,null,null,null,1,5.71,2.59]
[0,2,-2343.7438397,null,null,null,2.706675265316663,null,null,-1,2,-2286.7042204,-0.5352603354839041,null,null,null,2,2.71,-0.54,-3.13]
[-1,3,-2343.8433074,0,0.873473,0.97057,-0.26373482720235136,null,null,-2,3,-2286.6901679,-3.1554380878734287,null,null,null,3,-0.26,-3.16,-2.62]
[-1,1,-2343.837618,3.5700416059607507,{"$nulls":5},-2,1,-2286.6845501,-3.1554380878734287,null,null,null,4,-3.39,-6.38,-3.2199999999999998]
[-2,4,-2343.8336154,0,0.887531,0.97249,-3.3929191633952427,null,null,-3,4,-2286.5685908,-6.375710533923214,null,null,null,5,-6.25,-9.14,-2.7600000000000007]
[-2,2,-2343.8270173,4.1402417688694095,{"$nulls":5},-3,2,-2286.5620812,{"$nulls":4},6,-9.02,-11.79,-2.6499999999999986]
[-3,3,-2343.7089289,0,0.901,0.974,null,null,null,-4,3,-2286.3342896,-9.144969758074383]
[-3,1,-2343.7035406,1.0966029895622817,{"$nulls":5},-4,1,-2286.3290603]
[-4,4,-2343.447657,19.86928260297791,{"$nulls":6},4,-2285.9666405]
[-4,2,-2343.4793217,0,null,null,-9.017796345484557,null,null,-5,2,-2285.9982208,-11.786835155680304]
[-5,3,-2343.119294,17.96654467592379,{"$nulls":6},3,-2285.5312684]
[-5,1,-2343.1479264,0,0.927076,0.97715,null,null,null,-6,1,-2285.565066]