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{"sheet":"Supporting Information","index":0,"n_rows":9,"n_cols":1,"rows_kept":9,"cut":false,"hidden":false,"merged":[],"flags":["formulas_cached_only"]}
[]
["Supplementary Information for"]
[]
["A shock tube study on the pyrolysis of 1,4-dioxane"]
[]
["X. Yang, A. W. Jasper, B. R. Giri, J. H. Kiefer, and R. S. Tranter"]
[]
["Single reference and multireference geometries, frequencies, and energies for critical points"]
["on the C4O2H8 potential energy surface."]

{"sheet":"Single reference","index":1,"n_rows":668,"n_cols":5,"rows_kept":668,"cut":false,"hidden":false,"merged":[],"flags":["formulas_cached_only"]}
["Single reference B3LYP/6-311++g** geometries and frequencies "]
["and QCISD(T)/CBS energies for the C4O2H8 species in Table 1"]
[]
["1,4-dioxane (C2h)","R"]
["Geometry, Å","C",0,0.761411,1.175078]
[null,"C",0,0.761411,-1.175078]
[null,"C",0,-0.761411,1.175078]
[null,"C",0,-0.761411,-1.175078]
[null,"O",-0.631691,-1.26488,0]
[null,"O",0.631691,1.26488,0]
[null,"H",-1.03361,1.133791,1.23056]
[null,"H",-1.03361,1.133791,-1.23056]
[null,"H",1.03361,-1.133791,-1.23056]
[null,"H",1.03361,-1.133791,1.23056]
[null,"H",0.562521,1.153274,-2.025156]
[null,"H",0.562521,1.153274,2.025156]
[null,"H",-0.562521,-1.153274,-2.025156]
[null,"H",-0.562521,-1.153274,2.025156]
[]
["Frequencies, cm-1","--",248.7427,264.3664,412.3166]
[null,null,438.5066,488.7678,613.6776]
[null,null,839.5044,859.2314,881.7891]
[null,null,891.5924,1016.768,1060.3245]
[null,null,1101.5755,1127.6652,1133.7537]
[null,null,1142.8754,1237.4832,1279.194]
[null,null,1315.3072,1325.9228,1357.4892]
[null,null,1386.1457,1404.5414,1415.468]
[null,null,1479.5584,1480.2535,1486.9339]
[null,null,1491.9661,2971.4544,2978.4739]
[null,null,2983.3802,2988.2871,3087.5443]
[null,null,3087.782,3088.7743,3089.3444]
["ZPE, kcal/mol",76.41962781682265]
[]
["E(B3LYP), au",-307.7518904]
["E(QCISD(T)/DZ), au",-306.85175901]
["E(QCISD(T)/TZ), au",-307.17498377]
["E(QCISD(T)/CBS), au",-307.32459065891425]
[]
["DH(0 K), kcal/mol",0]
[]
["1,4-dioxane (D2)","R'"]
["Geometry, Å","C",1.146873,0.349976,-0.674522]
[null,"C",1.146873,-0.349976,0.674522]
[null,"O",0,0,1.455354]
[null,"C",-1.146873,0.349976,0.674522]
[null,"C",-1.146873,-0.349976,-0.674522]
[null,"O",0,0,-1.455354]
[null,"H",2.027267,0.058237,-1.252793]
[null,"H",1.180049,1.438375,-0.530393]
[null,"H",2.027267,-0.058237,1.252793]
[null,"H",1.180049,-1.438375,0.530393]
[null,"H",-1.180049,1.438375,0.530393]
[null,"H",-2.027267,0.058237,1.252793]
[null,"H",-2.027267,-0.058237,-1.252793]
[null,"H",-1.180049,-1.438375,-0.530393]
[]
["Frequencies, cm-1","--",86.2409,285.8031,289.4635]
[null,null,460.643,502.8388,597.6625]
[null,null,825.5625,866.8279,869.8225]
[null,null,882.8689,1016.7232,1067.445]
[null,null,1101.9299,1130.9825,1135.6971]
[null,null,1145.1103,1239.9185,1271.2991]
[null,null,1279.0208,1306.1157,1362.8632]
[null,null,1401.5766,1404.614,1420.1961]
[null,null,1501.7813,1502.1333,1514.1036]
[null,null,1519.3924,2978.2868,2994.0995]
[null,null,2996.635,3002.7668,3069.9772]
[null,null,3071.4249,3072.7915,3074.0498]
["ZPE, kcal/mol",76.12214560734465]
[]
["E(B3LYP), au",-307.7412828]
["E(QCISD(T)/DZ), au",-306.84120185]
["E(QCISD(T)/TZ), au",-307.16469398]
["E(QCISD(T)/CBS), au",-307.3144246230285]
[]
["DH(0 K), kcal/mol",6.0817968031415575]
[]
["CH2CHOCH2CH2OH","EGVE"]
["Geometry, Å","C",2.801179,-0.41208,0.14928]
[null,"C",1.697163,0.175929,-0.302388]
[null,"O",0.470437,-0.04392,0.251075]
[null,"C",-0.559369,0.891087,-0.091493]
[null,"C",-1.878281,0.287127,0.349794]
[null,"O",-2.177177,-0.915078,-0.343699]
[null,"H",2.78204,-1.074967,1.005234]
[null,"H",3.743099,-0.238607,-0.352099]
[null,"H",-1.446835,-1.525707,-0.191295]
[null,"H",1.703647,0.848004,-1.158359]
[null,"H",-0.562729,1.056162,-1.175572]
[null,"H",-0.383696,1.846185,0.419823]
[null,"H",-2.687279,0.986499,0.127085]
[null,"H",-1.858479,0.122043,1.435023]
[]
["Frequencies, cm-1","--",64.6084,69.2623,150.3312]
[null,null,217.9485,337.8823,402.8971]
[null,null,499.5283,533.1106,708.7011]
[null,null,837.0733,858.9916,897.7349]
[null,null,967.4329,975.854,1074.5969]
[null,null,1100.5554,1119.6994,1200.6304]
[null,null,1239.2073,1267.5626,1340.3328]
[null,null,1379.8363,1392.0186,1425.0942]
[null,null,1438.3144,1495.1575,1499.4031]
[null,null,1699.2218,2997.9476,3003.6076]
[null,null,3047.8663,3088.834,3129.7889]
[null,null,3160.5253,3252.5036,3815.5461]
["ZPE, kcal/mol",73.89337480065369]
[]
["E(B3LYP), au",-307.7433353]
["E(QCISD(T)/DZ), au",-306.8354942]
["E(QCISD(T)/TZ), au",-307.16029941]
["E(QCISD(T)/CBS), au",-307.3106378214857]
[]
["DH(0 K), kcal/mol",6.229278045763664]
[]
["CH3CH2OCH2CHO","2EOA"]
["Geometry, Å","C",2.522316,-0.375382,-0.141046]
[null,"C",1.170729,-0.103892,0.489856]
[null,"O",0.385772,0.644887,-0.446141]
[null,"C",-0.871937,1.029776,0.020596]
[null,"C",-1.923865,-0.062187,0.095475]
[null,"O",-1.749512,-1.225772,-0.155984]
[null,"H",2.406025,-0.961665,-1.05501]
[null,"H",3.029005,0.559621,-0.391077]
[null,"H",3.153685,-0.938187,0.551893]
[null,"H",0.661553,-1.041088,0.73574]
[null,"H",1.281992,0.483597,1.41387]
[null,"H",-1.259109,1.797261,-0.662121]
[null,"H",-0.823268,1.503222,1.01901]
[null,"H",-2.923429,0.31443,0.415408]
[]
["Frequencies, cm-1","--",58.3079,119.0121,170.2091]
[null,null,236.0433,272.1424,297.1947]
[null,null,440.968,704.9703,782.9322]
[null,null,821.6147,828.7615,885.8213]
[null,null,1034.5649,1092.2945,1145.4682]
[null,null,1176.5708,1180.611,1292.1302]
[null,null,1304.4111,1373.9647,1398.6075]
[null,null,1404.9262,1427.9944,1449.7918]
[null,null,1483.2982,1501.7874,1522.1256]
[null,null,1817.5891,2845.0074,2929.1423]
[null,null,2969.34,3031.657,3035.767]
[null,null,3049.7372,3101.9455,3110.5244]
["ZPE, kcal/mol",73.33245462946704]
[]
["E(B3LYP), au",-307.7561068]
["E(QCISD(T)/DZ), au",-306.85541389]
["E(QCISD(T)/TZ), au",-307.17383273]
["E(QCISD(T)/CBS), au",-307.3212151645143]
[]
["DH(0 K), kcal/mol",-0.96902007193043]
[]
["CH3OCH2CH2OCH","C3a"]
["Geometry, Å","C",2.416237,-0.523894,0.123651]
[null,"O",1.095516,-0.30926,-0.342676]
[null,"C",0.51948,0.887959,0.132695]
[null,"C",-0.930456,0.922315,-0.287943]
[null,"O",-1.687725,-0.071306,0.486599]
[null,"C",-2.147942,-1.169838,-0.016554]
[null,"H",2.755271,-1.467453,-0.302746]
[null,"H",2.445435,-0.592904,1.219083]
[null,"H",3.091085,0.280135,-0.200716]
[null,"H",0.586259,0.948765,1.228695]
[null,"H",1.034319,1.766296,-0.288254]
[null,"H",-1.377733,1.88974,-0.05522]
[null,"H",-1.043797,0.686787,-1.349905]
[null,"H",-1.897082,-1.16609,-1.113415]
[]
["Frequencies, cm-1","--",57.0786,87.0073,134.8807]
[null,null,224.878,267.5004,346.053]
[null,null,493.7327,521.2557,735.4237]
[null,null,778.2101,864.8452,995.7945]
[null,null,1041.3163,1115.3557,1153.625]
[null,null,1175.4728,1212.3014,1252.1556]
[null,null,1282.0035,1318.7383,1397.3095]
[null,null,1425.1322,1438.1191,1473.9185]
[null,null,1477.1764,1487.8445,1494.2364]
[null,null,1512.0103,2730.7956,2961.3783]
[null,null,2979.5393,3001.4692,3027.4191]
[null,null,3047.1072,3120.816,3124.1814]
["ZPE, kcal/mol",72.55884500564231]
[]
["E(B3LYP), au",-307.6449252]
["E(QCISD(T)/DZ), au",-306.74495513]
["E(QCISD(T)/TZ), au",-307.06452276]
["E(QCISD(T)/CBS), au",-307.21243692017146]
[]
["DH(0 K), kcal/mol",66.51669763356948]
[]
["CH3OCH2CH2CHO","MOP"]
["Geometry, Å","C",-2.714497,-0.38417,3e-06]
[null,"O",-1.597766,0.485558,-0.000107]
[null,"C",-0.359838,-0.206574,1.3e-05]
[null,"C",0.748943,0.831712,-7.4e-05]
[null,"C",2.140633,0.257981,-2.7e-05]
[null,"O",2.404549,-0.920233,0.000191]
[null,"H",-3.60836,0.239881,-0.000104]
[null,"H",-2.723641,-1.02485,0.892673]
[null,"H",-2.723612,-1.025114,-0.892478]
[null,"H",-0.279397,-0.853662,-0.884382]
[null,"H",-0.279455,-0.853458,0.884561]
[null,"H",0.656879,1.493207,0.871549]
[null,"H",0.656853,1.493095,-0.871776]
[null,"H",2.955019,1.014616,-0.000209]
[]
["Frequencies, cm-1","--",76.977,104.5019,145.706]
[null,null,174.8878,223.1383,303.0221]
[null,null,430.462,683.0229,691.9581]
[null,null,893.0018,906.1976,978.3333]
[null,null,1091.1206,1125.1848,1143.7322]
[null,null,1174.2418,1220.6595,1227.8692]
[null,null,1301.9033,1329.2565,1413.6986]
[null,null,1423.5804,1456.9734,1477.0419]
[null,null,1485.5534,1502.4802,1523.216]
[null,null,1797.9334,2877.5786,2971.9975]
[null,null,2985.334,3009.2112,3015.4101]
[null,null,3019.4764,3043.5452,3115.4593]
["ZPE, kcal/mol",73.39883251395442]
[]
["E(B3LYP), au",-307.7564952]
["E(QCISD(T)/DZ), au",-306.85569123]
["E(QCISD(T)/TZ), au",-307.17408729]
["E(QCISD(T)/CBS), au",-307.32145918062855]
[]
["DH(0 K), kcal/mol",-1.0557644952898926]
[]
["CH2OCH2CH2OCH2","D2"]
["Geometry, Å","C",-2.456198,-0.570867,-0.168689]
[null,"O",-1.197845,-0.334829,0.27807]
[null,"C",-0.598103,0.879809,-0.177191]
[null,"C",0.825117,0.971073,0.336862]
[null,"O",1.734401,0.131194,-0.370968]
[null,"C",1.86504,-1.149305,0.074465]
[null,"H",-2.904007,-1.468098,0.232066]
[null,"H",2.533375,-1.744077,-0.531128]
[null,"H",-3.052422,0.266619,-0.515648]
[null,"H",-0.606468,0.907297,-1.272544]
[null,"H",-1.174728,1.733957,0.204214]
[null,"H",1.184197,1.991338,0.183216]
[null,"H",0.858548,0.744994,1.40826]
[null,"H",1.053924,-1.58722,0.642067]
[]
["Frequencies, cm-1","--",65.0401,75.2219,124.4551]
[null,null,247.4093,264.2262,271.9865]
[null,null,365.7579,422.6675,494.226]
[null,null,536.7097,553.3609,829.4008]
[null,null,869.5858,1025.1928,1045.6344]
[null,null,1102.4872,1176.832,1211.8497]
[null,null,1246.0502,1262.8914,1271.2683]
[null,null,1337.7246,1396.1505,1419.8471]
[null,null,1462.8226,1473.5517,1489.7002]
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[null,null,3134.7823,3267.9445,3275.5328]
["ZPE, kcal/mol",70.75295809380805]
[]
["E(B3LYP), au",-307.6284767]
["E(QCISD(T)/DZ), au",-306.72255603]
["E(QCISD(T)/TZ), au",-307.03960179]
["E(QCISD(T)/CBS), au",-307.18634868462857]
[]
["DH(0 K), kcal/mol",81.08141331901619]
[]
["[R=R']"]
["Geometry, Å","O",-0.273644,1.387216,-0.148139]
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[null,"H",1.681019,1.46957,-0.616407]
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[null,"H",2.147017,-0.797207,-0.600834]
[null,"H",-1.748896,-1.64308,0.058938]
[]
["Frequencies, cm-1","--",-241.0018,78.7175,352.1772]
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["ZPE, kcal/mol",76.05601360711331]
[]
["E(B3LYP), au",-307.7349139]
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["E(QCISD(T)/TZ), au",-307.15712714]
["E(QCISD(T)/CBS), au",-307.3069047074857]
[]
["DH(0 K), kcal/mol",10.734479485248798]
[]
["[R=EGVE]","SP1"]
["Geometry, Å","C",-1.464847,-0.538636,0.424689]
[null,"C",-1.14989,0.614433,-0.324295]
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[null,"H",1.196181,-0.921089,1.294623]
[null,"H",2.17462,-1.12389,-0.158122]
[]
["Frequencies, cm-1","--",-2128.7076,233.548,256.8935]
[null,null,287.767,409.8386,462.5133]
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[null,null,1351.1918,1366.961,1396.6204]
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[null,null,3128.9593,3158.5099,3229.9191]
["ZPE, kcal/mol",70.82188331059722]
[]
["E(B3LYP), au",-307.6218891]
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["E(QCISD(T)/TZ), au",-307.04080996]
["E(QCISD(T)/CBS), au",-307.1906142065714]
[]
["DH(0 K), kcal/mol",78.47368512697507]
[]
["[R=C3a]","SP3a"]
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[null,"C",-1.128498,0.829523,-0.188017]
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[null,"H",2.171001,-1.328088,-0.357335]
[null,"H",1.624113,-0.732665,1.280486]
[]
["Frequencies, cm-1","--",-1076.3981,184.311,281.0975]
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["ZPE, kcal/mol",71.54406938729478]
[]
["E(B3LYP), au",-307.6113154]
["E(QCISD(T)/DZ), au",-306.70930658]
["E(QCISD(T)/TZ), au",-307.03041416]
["E(QCISD(T)/CBS), au",-307.17904109702863]
[]
["DH(0 K), kcal/mol",86.45810159975325]
[]
["[C3a=MOP]","SP3b"]
["Geometry, Å","C",-2.732385,0.172696,0.120463]
[null,"O",-1.500574,-0.504371,-0.066973]
[null,"C",-0.377804,0.355751,0.005677]
[null,"C",0.821356,-0.555342,-0.269337]
[null,"O",1.984245,0.744199,-0.159638]
[null,"C",2.562358,-0.353853,0.224069]
[null,"H",-3.521532,-0.57472,0.042947]
[null,"H",-2.886545,0.940908,-0.648762]
[null,"H",-2.780041,0.646484,1.110065]
[null,"H",-0.295741,0.813481,0.999825]
[null,"H",-0.441609,1.151461,-0.745264]
[null,"H",0.886714,-0.939919,-1.276492]
[null,"H",0.806775,-1.341305,0.500664]
[null,"H",2.721457,-0.330531,1.344672]
[]
["Frequencies, cm-1","--",-868.5246,77.7834,121.6038]
[null,null,183.0602,198.1281,231.9921]
[null,null,338.4572,413.595,550.9703]
[null,null,652.2453,824.9629,965.677]
[null,null,1001.512,1047.7688,1136.8706]
[null,null,1168.5539,1179.9829,1212.6457]
[null,null,1224.8488,1283.5705,1323.3402]
[null,null,1365.2347,1397.0871,1408.8489]
[null,null,1473.6702,1486.533,1500.8125]
[null,null,1520.0199,2642.7839,2979.6915]
[null,null,2980.3008,2999.5233,3029.1445]
[null,null,3045.8408,3122.3613,3236.9937]
["ZPE, kcal/mol",70.51505120932595]
[]
["E(B3LYP), au",-307.5714258]
["E(QCISD(T)/DZ), au",-306.66659334]
["E(QCISD(T)/TZ), au",-306.98868215]
["E(QCISD(T)/CBS), au",-307.1377632563428]
[]
["DH(0 K), kcal/mol",111.33129995271302]
[]
["[R=P4]","SP4"]
["Geometry, Å","C",-1.5952,-0.694087,-0.020391]
[null,"C",-1.595307,0.693837,0.020435]
[null,"O",0.221859,1.532997,-0.163763]
[null,"C",1.287158,0.934676,0.212632]
[null,"C",1.287398,-0.93445,-0.212565]
[null,"O",0.222151,-1.532993,0.163621]
[null,"H",-1.745234,-1.202353,-0.9623]
[null,"H",-1.831581,-1.255786,0.871075]
[null,"H",-1.745331,1.202073,0.962363]
[null,"H",-1.831903,1.255496,-0.871]
[null,"H",1.486767,0.877158,1.293982]
[null,"H",2.161778,1.089537,-0.429147]
[null,"H",1.487191,-0.876862,-1.293876]
[null,"H",2.16194,-1.089147,0.429366]
[]
["Frequencies, cm-1","--",-797.0711,108.6198,135.4805]
[null,null,232.0713,232.5917,312.0752]
[null,null,436.8442,478.7613,496.5528]
[null,null,694.8051,825.9278,830.9342]
[null,null,896.4298,915.7259,999.0116]
[null,null,1036.9773,1067.2327,1171.5144]
[null,null,1243.7581,1246.4799,1258.0439]
[null,null,1260.5439,1370.7716,1404.1427]
[null,null,1472.9825,1514.1375,1524.9366]
[null,null,1558.0279,2937.7436,2943.1011]
[null,null,3037.9887,3048.1264,3163.5885]
[null,null,3167.6572,3245.0133,3270.2575]
["ZPE, kcal/mol",70.81874928702399]
[]
["E(B3LYP), au",-307.61552]
["E(QCISD(T)/DZ), au",-306.69798279]
["E(QCISD(T)/TZ), au",-307.01902558]
["E(QCISD(T)/CBS), au",-307.1676225285143]
[]
["DH(0 K), kcal/mol",92.89803600934103]
[]
["[EGVE=P5]","SP5"]
["Geometry, Å","C",-1.225604,-1.304992,0.080329]
[null,"C",-1.725684,-0.005764,0.073203]
[null,"O",-1.161394,0.922611,-0.585106]
[null,"C",0.69642,1.248099,0.276885]
[null,"C",1.193243,-0.035968,0.544777]
[null,"O",1.989429,-0.69122,-0.40928]
[null,"H",-0.675216,-1.673694,-0.780097]
[null,"H",-1.687483,-2.055895,0.713179]
[null,"H",1.669617,-0.465071,-1.28964]
[null,"H",-2.485934,0.267164,0.823152]
[null,"H",0.93715,1.777226,-0.633581]
[null,"H",0.307682,1.844578,1.090866]
[null,"H",0.09814,-0.725266,0.636706]
[null,"H",1.581525,-0.228416,1.543335]
[]
["Frequencies, cm-1","--",-1054.3528,100.4008,177.8394]
[null,null,254.2312,331.6989,359.7798]
[null,null,429.4555,487.2419,529.2361]
[null,null,594.382,785.2919,792.748]
[null,null,903.6221,922.3703,986.3922]
[null,null,1001.4714,1017.8955,1080.3986]
[null,null,1108.9948,1237.7257,1259.8218]
[null,null,1303.3651,1359.2999,1364.6393]
[null,null,1415.1407,1432.445,1485.3811]
[null,null,1534.999,1606.5812,2969.0836]
[null,null,3119.2003,3128.2362,3170.9441]
[null,null,3208.2191,3265.449,3824.6227]
["ZPE, kcal/mol",69.40312457706327]
[]
["E(B3LYP), au",-307.6677316]
["E(QCISD(T)/DZ), au",-306.753040657235]
["E(QCISD(T)/TZ), au",-307.07723853]
["E(QCISD(T)/CBS), au",-307.22729583110834]
[]
["DH(0 K), kcal/mol",54.03687686189984]
[]
["[2EOA=P5]","SP6"]
["Geometry, Å","C",2.170274,0.320277,0.361486]
[null,"C",1.050819,-0.254994,-0.492962]
[null,"O",0.293286,-1.164994,0.051132]
[null,"C",-1.603752,-0.802916,0.012926]
[null,"C",-1.460245,0.516453,0.428087]
[null,"O",-0.864394,1.332929,-0.371494]
[null,"H",1.777646,0.674334,1.318347]
[null,"H",2.918214,-0.451179,0.572576]
[null,"H",2.663956,1.150937,-0.148732]
[null,"H",0.214993,0.793949,-0.61228]
[null,"H",1.262323,-0.391643,-1.567641]
[null,"H",-1.962156,-1.556651,0.702041]
[null,"H",-1.693161,-1.021838,-1.042064]
[null,"H",-1.555525,0.785687,1.483428]
[]
["Frequencies, cm-1","--",-1434.0592,117.0932,177.5972]
[null,null,206.1862,335.4216,381.1974]
[null,null,481.5813,501.5692,574.2276]
[null,null,592.4277,849.2898,866.5197]
[null,null,932.6257,969.4832,1019.7572]
[null,null,1053.0765,1098.7741,1100.603]
[null,null,1208.9818,1259.589,1324.5962]
[null,null,1349.2002,1400.6243,1423.3888]
[null,null,1474.3673,1485.715,1495.4515]
[null,null,1549.3633,1630.8072,2944.3731]
[null,null,3019.9369,3071.5829,3081.0714]
[null,null,3104.3444,3161.6914,3257.1259]
["ZPE, kcal/mol",69.33312904898035]
[]
["E(B3LYP), au",-307.6697625]
["E(QCISD(T)/DZ), au",-306.75923987822]
["E(QCISD(T)/TZ), au",-307.07880034]
["E(QCISD(T)/CBS), au",-307.2267111823096]
[]
["DH(0 K), kcal/mol",54.33375371686266]
[]
["[R=P7]","SP7"]
["Geometry, Å","C",1.304568,0.18777,-0.098159]
[null,"C",0.786739,-1.137226,-0.128651]
[null,"O",-0.54269,-1.302801,0.268616]
[null,"C",-1.370517,-0.250944,-0.229424]
[null,"C",-0.823764,1.100608,0.207164]
[null,"O",0.534436,1.287736,-0.244621]
[null,"H",2.315627,0.325311,-0.46028]
[null,"H",1.678809,0.48665,1.508768]
[null,"H",1.446081,-0.568665,1.025129]
[null,"H",1.24043,-1.918059,-0.724063]
[null,"H",-2.368144,-0.401722,0.188221]
[null,"H",-1.421502,-0.307283,-1.323703]
[null,"H",-1.393897,1.92904,-0.212275]
[null,"H",-0.813529,1.173995,1.300662]
[]
["Frequencies, cm-1","--",-2247.1394,195.5172,277.3466]
[null,null,399.7705,413.0212,475.1765]
[null,null,529.3847,533.8359,753.579]
[null,null,842.0688,866.8414,895.7266]
[null,null,937.5993,1038.1221,1057.3552]
[null,null,1102.1347,1120.2997,1147.8948]
[null,null,1227.6211,1272.9922,1292.8042]
[null,null,1299.4264,1319.7742,1345.9046]
[null,null,1387.4768,1399.2151,1478.2101]
[null,null,1486.9362,1492.7371,1847.3776]
[null,null,3011.0988,3030.453,3094.2329]
[null,null,3122.3035,3189.8975,3205.2264]
["ZPE, kcal/mol",68.74661032535265]
[]
["E(B3LYP), au",-307.5669499]
["E(QCISD(T)/DZ), au",-306.6596894]
["E(QCISD(T)/TZ), au",-306.98403294]
["E(QCISD(T)/CBS), au",-307.1341576642286]
[]
["DH(0 K), kcal/mol",111.82540057071905]
[]
["[R'=EGVE]","SP1'"]
["Geometry, Å","O",0.4391,-1.373817,-0.341332]
[null,"C",-1.351757,-0.676863,0.622025]
[null,"C",-1.264009,0.299295,-0.394494]
[null,"O",-0.325512,1.339824,-0.263501]
[null,"C",0.882205,0.930396,0.413953]
[null,"C",1.446009,-0.419652,-0.086348]
[null,"H",-2.057535,-1.486952,0.48172]
[null,"H",-0.835333,-0.651802,1.569945]
[null,"H",-2.151518,0.617018,-0.933622]
[null,"H",-0.613373,-0.593791,-0.991961]
[null,"H",0.692759,0.899259,1.49456]
[null,"H",1.598049,1.734026,0.234235]
[null,"H",2.166445,-0.77541,0.667619]
[null,"H",2.017111,-0.269457,-1.014647]
[]
["Frequencies, cm-1","--",-1836.1624,202.6382,249.6365]
[null,null,299.3864,383.0579,445.576]
[null,null,553.6428,641.0048,740.3139]
[null,null,826.0032,869.5768,892.9879]
[null,null,944.7184,971.1003,1013.9148]
[null,null,1060.9949,1121.7446,1147.4958]
[null,null,1214.2105,1249.6488,1267.1552]
[null,null,1354.4108,1375.2352,1401.3887]
[null,null,1414.7538,1485.6405,1501.0806]
[null,null,1521.2983,1771.0308,2950.3244]
[null,null,2976.695,3000.2316,3095.3291]
[null,null,3156.653,3169.5626,3266.2844]
["ZPE, kcal/mol",70.81284520575889]
[]
["E(B3LYP), au",-307.6160801]
["E(QCISD(T)/DZ), au",-306.70839348]
["E(QCISD(T)/TZ), au",-307.03212583]
["E(QCISD(T)/CBS), au",-307.18196766057144]
[]
["DH(0 K), kcal/mol",83.8904324560293]
[]
["[R=D2]","SPD2"]
["Geometry, Å","C",-1.98894,0.876331,0.248704]
[null,"C",1.495772,1.27698,-0.140995]
[null,"O",1.616514,0.033224,0.400086]
[null,"C",0.87344,-1.017106,-0.212579]
[null,"C",-0.587784,-1.052556,0.202879]
[null,"O",-1.350605,-0.066082,-0.49426]
[null,"H",-2.637686,1.52077,-0.325459]
[null,"H",-2.138173,0.695351,1.306814]
[null,"H",1.096293,1.371511,-1.143515]
[null,"H",2.16952,2.002609,0.290222]
[null,"H",0.949767,-0.946341,-1.304374]
[null,"H",1.354225,-1.942755,0.113261]
[null,"H",-0.671491,-0.907457,1.284093]
[null,"H",-1.004651,-2.03271,-0.055708]
[]
["Frequencies, cm-1","--",-97.9657,64.1939,122.739]
[null,null,217.5499,240.0306,306.439]
[null,null,399.3534,426.1846,449.3841]
[null,null,477.3602,522.0494,811.668]
[null,null,875.1534,1013.6126,1033.5636]
[null,null,1094.1129,1167.0724,1203.4639]
[null,null,1241.2721,1246.0379,1306.8839]
[null,null,1344.6464,1396.6431,1409.2855]
[null,null,1460.0196,1463.8717,1488.3519]
[null,null,1491.5636,3016.0113,3019.7273]
[null,null,3075.0625,3088.3955,3124.276]
[null,null,3126.0504,3272.9378,3273.942]
["ZPE, kcal/mol",70.43284381107382]
[]
["E(B3LYP), au",-307.6260613]
["E(QCISD(T)/DZ), au",-306.71398699]
["E(QCISD(T)/TZ), au",-307.03146468]
["E(QCISD(T)/CBS), au",-307.1784114965143]
[]
["DH(0 K), kcal/mol",85.7419560126878]
[]
["[D2=C3a]","SP3a*"]
["Geometry, Å","C",-1.069698,1.177246,0.16429]
[null,"O",-1.468018,-0.075666,-0.285547]
[null,"C",-0.686127,-1.171424,0.209494]
[null,"C",0.764451,-1.129542,-0.234059]
[null,"O",1.415499,0.016598,0.347828]
[null,"C",1.194318,1.172192,-0.327176]
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[null,"H",1.535308,1.988593,0.324063]
[null,"H",-1.763011,1.933009,-0.20124]
[null,"H",-1.167571,-2.07266,-0.175844]
[null,"H",-0.733829,-1.183935,1.307566]
[null,"H",0.847725,-1.073278,-1.323915]
[null,"H",1.291917,-2.011548,0.138619]
[null,"H",0.059693,1.369223,-0.677911]
[]
["Frequencies, cm-1","--",-1059.7453,205.7164,262.8796]
[null,null,331.2266,390.3214,453.0218]
[null,null,491.1354,584.1653,727.3679]
[null,null,831.065,866.3314,907.1916]
[null,null,1007.1539,1027.9105,1041.2351]
[null,null,1103.3949,1151.7319,1183.5106]
[null,null,1222.9241,1282.879,1320.2063]
[null,null,1329.7378,1391.4958,1409.5344]
[null,null,1455.9535,1468.0445,1479.3452]
[null,null,1487.8334,2218.0282,2994.56]
[null,null,3032.9617,3035.7166,3049.8025]
[null,null,3092.6058,3094.8776,3155.586]
["ZPE, kcal/mol",71.60299883725057]
[]
["E(B3LYP), au",-307.6147853]
["E(QCISD(T)/DZ), au",-306.71184921]
["E(QCISD(T)/TZ), au",-307.03356047]
["E(QCISD(T)/CBS), au",-307.18246682462853]
[]
["DH(0 K), kcal/mol",84.36735614922095]

{"sheet":"Multireference","index":2,"n_rows":668,"n_cols":5,"rows_kept":668,"cut":false,"hidden":false,"merged":[],"flags":["formulas_cached_only"]}
["Multireference CASPT2/aug-cc-pVDZ geometries and frequencies "]
["and CASPT2/CBS energies for the C4O2H8 species in Table 1"]
[]
["1,4-dioxane (C2h)","R"]
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[null,"H",-0.555198909609454,-1.153350259571345,2.034815191139566]
[]
["Frequencies, cm-1","--",259,274.49,424.36]
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[null,null,849.94,861.57,891.14]
[null,null,904.9,1045.79,1059.77]
[null,null,1099.22,1139.24,1145.06]
[null,null,1167.56,1228.95,1274.59]
[null,null,1308.9,1324.54,1343.97]
[null,null,1383.35,1391.87,1416.7]
[null,null,1471.17,1475.02,1482.39]
[null,null,1490.53,3034.78,3038.7]
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["ZPE, kcal/mol",77.19408988705376]
[]
["E(CASPT2/AVDZ), au",-306.82987672]
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["E(CASPT2/CBS), au",-307.22357279302855]
[]
["DH(0 K), kcal/mol",0]
[]
["CH2CHOCH2CH2OH","EGVE"]
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[null,"H",-0.08529210326406,-1.080423409865789,2.660241612756629]
[null,"H",-1.4502228709514262,-0.27904271469168596,1.8254628245870281]
[]
["Frequencies, cm-1","--",61.11,74.86,156.97]
[null,null,224.42,341.05,405.8]
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[]
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[]
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[]
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[]
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[]
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[]
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[]
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[]
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[]
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[]
["DH(0 K), kcal/mol",82.3093615081759]
[]
["CH2OCH2CH2OCH2","D2"]
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[]
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[]
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[]
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[]
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[]
["Frequencies, cm-1","--",-74.94,98.92,135.81]
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[]
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["DH(0 K), kcal/mol",84.44637854971253]
[]
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[]
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[]
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["DH(0 K), kcal/mol",85.28727581992248]
[]
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[]
["Frequencies, cm-1","--",-1156.41,83.77,131.6]
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["ZPE, kcal/mol",71.38706142513692]
[]
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["DH(0 K), kcal/mol",116.89362134761427]
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["DH(0 K), kcal/mol",47.47836275790692]
[]
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["Frequencies, cm-1","--",-1481.86,106.71,185.81]
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["The geometries and vibrational frequencies at B3LYP/6-31G(d) ",{"$nulls":5},"Supplementary Material (ESI) for PCCP"]
["level and single point energies at G3B3 level",{"$nulls":5},"This journal is © the Owner Societies 2010"]
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["ZPE,kcal/mol",64.416360213]
[]
["E(B3LYP),a.u.   ",-306.983101578]
["G3B3,a.u.",-306.768334]
[]
["DH(0 K), kcal/mol",1.3340851970203882]
[]
["CH2CHOCH2CH2O"]
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[null,"C",-1.448551,-0.224763,-0.588282]
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[null,"H",-0.944405,-2.010879,0.543798]
[null,"H",-2.497212,-0.448934,-0.304224]
[null,"H",-1.261659,-0.671728,-1.582224]
[null,"H",2.021947,2.00012,0.44043]
[null,"H",0.321621,1.50008,0.978594]
[null,"H",2.516671,-0.236688,-0.37589]
[]
["Frequencies, cm-1","--",100.8019,135.077,231.0469]
[null,null,288.8776,377.2795,477.7186]
[null,null,603.0506,708.8892,817.044]
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[null,null,993.5469,998.8885,1052.9021]
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[]
["ZPE,kcal/mol",66.34030434]
[]
["E(B3LYP),a.u.   ",-306.97158027]
["G3B3,a.u.",-306.747071]
[]
["DH(0 K), kcal/mol",14.6768196955055]
[]
["CH3CHOCH2CHO"]
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[null,"C",-1.534549,-0.14978,0.524063]
[null,"O",-0.338748,0.073754,1.170977]
[null,"C",0.594782,0.93749,0.572817]
[null,"C",1.56334,0.259323,-0.380877]
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[null,"H",-2.672259,-0.439031,-1.240802]
[null,"H",-1.068187,-1.207439,-1.308634]
[null,"H",-2.184197,-0.733658,1.169565]
[null,"H",1.191761,1.377705,1.384524]
[null,"H",0.112666,1.77998,0.04943]
[null,"H",2.35843,0.946128,-0.756512]
[]
["Frequencies, cm-1","--",95.6281,124.5665,158.2738]
[null,null,195.1707,264.7988,314.0583]
[null,null,486.7612,607.389,715.988]
[null,null,769.1238,832.4334,903.9565]
[null,null,1035.644,1073.1718,1111.8208]
[null,null,1150.1502,1261.8476,1319.6309]
[null,null,1387.843,1407.1047,1427.4706]
[null,null,1445.7059,1482.6507,1502.321]
[null,null,1517.4114,1849.3082,2883.9923]
[null,null,2997.677,3002.1042,3057.5235]
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[]
["ZPE,kcal/mol",65.4197479035]
[]
["E(B3LYP),a.u.   ",-306.994072915]
["G3B3,a.u.",-306.775662]
[]
["DH(0 K), kcal/mol",-3.264304418998144]
[]
["CH3CH2OCH2CO"]
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[null,"C",-1.6084388712,-0.4549387688,0.2485358923]
[null,"O",-0.5552991352,-0.946119595,-0.5854191448]
[null,"C",0.7310941213,-0.8616339054,-0.0575891484]
[null,"C",1.3890940799,0.5402755121,-0.0956106607]
[null,"O",2.5085107345,0.7701450258,0.231258444]
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[null,"H",-0.9959605605,1.636139471,0.400215098]
[null,"H",-2.4963708806,-1.0204154896,-0.0527156453]
[null,"H",-1.3952397806,-0.7079252723,1.2993716764]
[null,"H",1.3736390514,-1.5207075689,-0.6545650458]
[null,"H",0.7771811977,-1.1922984604,0.9951817516]
[null,"H",-2.0751176338,1.2799773224,-0.9575265267]
[]
["Frequencies, cm-1","--",45.5171,82.7784,140.1562]
[null,null,235.1327,300.7998,394.9781]
[null,null,421.327,536.5627,808.2418]
[null,null,810.8897,830.7447,874.463]
[null,null,1022.822,1114.8907,1162.9786]
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[null,null,3095.4846,3124.0425,3139.7945]
[]
["ZPE,kcal/mol",65.95124845]
[]
["E(B3LYP),a.u.   ",-307.016215718]
["G3B3,a.u.",-306.786781]
[]
["DH(0 K), kcal/mol",-10.241582549503084]
[]
["SP8","C4H7O2-CIRCLE-CH2CH2OCH2CHO"]
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[null,"C",-1.3510978317,-0.1403205074,0.0968861791]
[null,"O",-0.5105382882,-1.0258938727,-0.6454624491]
[null,"C",0.7408381424,-1.2418737718,-0.0145348315]
[null,"C",1.3225760905,0.0450678161,0.534995058]
[null,"O",0.9569629822,1.1531858873,0.0605804829]
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[null,"H",-1.2558816489,2.0322989859,0.5969944798]
[null,"H",-2.3786939539,-0.354840225,-0.2279026536]
[null,"H",-1.2957323682,-0.3748930893,1.173548765]
[null,"H",1.3961260499,-1.692542274,-0.774797983]
[null,"H",0.6426561548,-1.9750765241,0.8063216233]
[null,"H",1.9174906471,0.0060942458,1.4614441685]
[]
["Frequencies, cm-1","--",-628.9323,108.6202,289.6098]
[null,null,314.4349,411.5659,481.1459]
[null,null,632.4843,671.8488,759.7549]
[null,null,853.3592,865.6791,890.3746]
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[]
["ZPE,kcal/mol",65.4611635305]
["E(B3LYP),a.u.   ",-306.955849502]
["G3B3,a.u.",-306.733782]
[]
["DH(0 K), kcal/mol",23.015793440996788]
[]
["SP9","CH2CH2OCH2CHO-CH2CH2+OCH2CHO"]
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[null,"C",-1.7765743646,-0.6144115008,0.6243958517]
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[null,"H",-1.7752877446,0.3651338191,-1.2796394028]
[null,"H",-1.8202097052,-1.5596091106,1.1522838365]
[null,"H",-2.021787299,0.2691056873,1.2067727288]
[null,"H",1.8631889325,0.5815804237,1.4575087778]
[null,"H",0.3787160748,1.4954128542,1.2464858699]
[null,"H",1.9219274944,1.8076027745,-0.6711165995]
[]
["Frequencies, cm-1","--",-236.3665,54.2202,95.5136]
[null,null,149.3333,186.6902,237.1262]
[null,null,288.5338,406.2232,695.38]
[null,null,767.7024,829.1,831.3694]
[null,null,913.1996,987.8233,1002.1585]
[null,null,1070.6837,1153.6363,1235.9926]
[null,null,1247.503,1336.9598,1363.3618]
[null,null,1415.5669,1432.3922,1494.647]
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[null,null,2900.8885,2933.3454,3177.9803]
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[]
["ZPE,kcal/mol",63.274292923]
[]
["E(B3LYP),a.u.   ",-306.951435921]
["G3B3,a.u.",-306.730537]
[]
["DH(0 K), kcal/mol",25.052061768492155]
[]
["SP11","C4H7O2-CIRCLE-CH2CHOCH2CH2O"]
["Geometry, Å","C",-0.6453529697,-1.2279816839,0.1883051537]
[null,"C",-1.3994369752,0.0967437941,0.0025837941]
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[null,"C",1.3597603745,-0.0681114226,0.0342376281]
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[null,"H",-1.1567535069,-2.0616179191,-0.3024684299]
[null,"H",-2.3743946128,0.0005852195,0.5137104215]
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[null,"H",1.5456980941,2.0492335777,0.0087269128]
[null,"H",0.5413089371,1.3187766546,-1.3632580294]
[null,"H",1.996317627,-0.2430452471,0.9021376225]
[]
["Frequencies, cm-1","--",-407.2762,167.4844,250.9419]
[null,null,330.7684,397.4788,486.5802]
[null,null,568.3822,758.774,845.976]
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[null,null,1148.8121,1177.2479,1233.7753]
[null,null,1283.354,1305.9359,1375.8231]
[null,null,1407.8611,1447.3205,1494.9167]
[null,null,1516.7027,1593.5035,2947.0283]
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[]
["ZPE,kcal/mol",66.335284264]
[]
["E(B3LYP),a.u.   ",-306.957480185]
["G3B3,a.u.",-306.733889]
[]
["DH(0 K), kcal/mol",22.94864992452363]
[]
["SP12","CH2CH2OCH2CHO-CH3CHOCH2CHO"]
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[null,"C",-1.5873069116,-0.1379241914,0.3610920703]
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[null,"H",-2.4518207633,0.2933890776,0.8656434862]
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[null,"H",0.1422034677,1.7175359885,0.2900790427]
[null,"H",2.4624254937,0.9939536476,-0.3971168413]
[]
["Frequencies, cm-1","--",-1972.9334,68.5823,114.2636]
[null,null,133.6812,246.0996,282.6327]
[null,null,411.3457,523.3862,701.1469]
[null,null,713.9038,744.8433,788.0381]
[null,null,833.6833,918.3677,1052.0403]
[null,null,1111.9151,1152.9565,1213.8821]
[null,null,1297.2981,1305.2845,1381.9998]
[null,null,1408.1028,1428.6059,1446.3203]
[null,null,1472.0421,1845.5448,2207.1735]
[null,null,2883.3863,3009.2682,3060.5095]
[null,null,3141.2866,3178.582,3306.7404]
[]
["ZPE,kcal/mol",62.019273923]
[]
["E(B3LYP),a.u.   ",-306.913019404]
["G3B3,a.u.",-306.70261]
[]
["DH(0 K), kcal/mol",42.57651957501336]
[]
["SP13","CH2CHOCH2CH2O-CH3CHO+CH2CHO"]
["Geometry, Å","C",-0.4938449929,1.1847241621,-1.7859490622]
[null,"C",-0.49128706,1.1825652559,-0.4043992]
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[null,"H",1.5954973012,-0.1919247733,1.8243955173]
[null,"H",0.5028596122,-1.7963358707,1.6855145851]
[null,"H",1.3397917944,-1.8353974933,0.0056339261]
[]
["Frequencies, cm-1","--",-1304.7514,80.7538,116.9385]
[null,null,143.8758,285.9117,363.107]
[null,null,414.3402,516.8116,546.6476]
[null,null,631.6362,832.7434,867.1663]
[null,null,968.6089,972.774,1009.615]
[null,null,1083.3414,1174.9757,1203.9527]
[null,null,1265.9703,1298.7711,1323.9519]
[null,null,1377.0033,1456.1081,1471.7316]
[null,null,1540.0046,1562.5692,1720.2636]
[null,null,2975.9034,3064.9323,3173.2438]
[null,null,3184.9996,3286.9635,3287.896]
[]
["ZPE,kcal/mol",61.7626225375]
[]
["E(B3LYP),a.u.   ",-306.903193772]
["G3B3,a.u.",-306.685523]
[]
["DH(0 K), kcal/mol",53.29877440151563]
[]
["SP14","CH3CHOCH2CHO-CH3CHO+CH2CHO"]
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[null,"C",1.6162553458,0.4956409277,0.0518186391]
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[null,"H",1.9061507424,1.3379886189,0.6954049935]
[null,"H",-1.4796521857,1.5207491465,-0.6872566074]
[null,"H",-0.6700167787,1.5908747809,0.963084725]
[null,"H",-1.1787075134,-0.8201283846,1.3471019887]
[]
["Frequencies, cm-1","--",-662.6563,53.1135,90.0579]
[null,null,103.1728,138.5586,240.6262]
[null,null,335.0215,477.0284,501.196]
[null,null,698.0904,880.5694,909.5352]
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[null,null,1324.3534,1421.0452,1426.4843]
[null,null,1468.4226,1484.8845,1498.0844]
[null,null,1517.5042,1724.8965,2913.2719]
[null,null,2992.7278,3053.3451,3088.6617]
[null,null,3145.6862,3149.9585,3258.1405]
[]
["ZPE,kcal/mol",63.276175451499995]
[]
["E(B3LYP),a.u.   ",-306.973359859]
["G3B3,a.u.",-306.749377]
[]
["DH(0 K), kcal/mol",13.229782788520598]
[]
["SP15","CH2CH2OCH2CHO-CH3CH2OCH2CO"]
["Geometry, Å","C",-1.5173933748,0.9629470522,0.3451702017]
[null,"C",-1.4677781516,-0.5277926903,0.5749800579]
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[null,"H",-0.1049941279,1.16549093,-0.0516445154]
[]
["Frequencies, cm-1","--",-1592.9189,82.8867,169.1777]
[null,null,318.8382,340.4116,449.9034]
[null,null,478.6143,533.9915,586.3466]
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[]
["ZPE,kcal/mol",62.019273923]
[]
["E(B3LYP),a.u.   ",-306.913019404]
["G3B3,a.u.",-306.747326]
[]
["DH(0 K), kcal/mol",14.51680477301713]
[]
["Products"]
[]
["OCH2CHO"]
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[]
["Frequencies, cm-1","--",144.3667,261.3048,508.6449]
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[]
["ZPE,kcal/mol",28.8924199085]
[]
["E(B3LYP),a.u.   ",-228.362281027]
["G3B3,a.u.",-228.225296]
[]
["C2H4"]
["Geometry, Å","C",-0.0411256619,-0.0782310921,-0.659574088]
[null,"C",0.0412115102,0.0781851549,0.6595730018]
[null,"H",0.3801029573,0.6478779847,-1.3510408517]
[null,"H",-0.5337085211,-0.9390547928,-1.105836868]
[null,"H",0.5334509068,0.9391939049,1.1058569089]
[null,"H",-0.3803604332,-0.6477414739,1.3510273284]
[]
["Frequencies, cm-1","--",835.6999,956.3066,975.9322]
[null,null,1070.1137,1248.3041,1395.921]
[null,null,1494.4922,1720.4612,3151.4966]
[null,null,3166.9465,3221.9305,3247.4847]
[]
["ZPE,kcal/mol",32.1441741375]
[]
["E(B3LYP),a.u.   ",-78.5874582392]
["G3B3,a.u.",-78.509301]
[]
["DH(0 K), kcal/mol",22.504373198503888,null,"for C2H4 + OCH2CHO"]
[]
["CH3CH2O"]
["Geometry, Å","C",-0.374558113,0,-0.4537128392]
[null,"C",-0.3829984329,0,1.0999461361]
[null,"O",0.9421571677,0,-0.8350915197]
[null,"H",-0.9080755136,0.9015594714,-0.8018739903]
[null,"H",-0.9080755136,-0.9015594714,-0.8018739903]
[null,"H",0.1232347577,0.8902287237,1.4815501144]
[null,"H",0.1232347577,-0.8902287237,1.4815501144]
[null,"H",-1.4222365547,0,1.4439801286]
[]
["Frequencies, cm-1",null,259.2787,383.4123,601.1968]
[null,null,909.2693,949.2535,972.3135]
[null,null,1150.8833,1265.5599,1319.1789]
[null,null,1410.5444,1502.9568,1529.7304]
[null,null,1574.5862,2962.679,3000.0936]
[null,null,3069.5177,3149.3632,3161.7335]
[]
["ZPE,a.u.",41.703026351000005]
[]
["E(B3LYP),a.u.   ",-154.368945507]
["G3B3,a.u.",-154.24012]
[]
["CH2CO"]
["Geometry, Å","C",-1.058076908,0.5933185721,-0.0372183744]
[null,"C",0.0880881247,-0.0490726505,0.0028421267]
[null,"O",1.109358286,-0.6221138508,0.0386558773]
[null,"H",-1.650261263,0.6868140526,0.8643705805]
[null,"H",-1.4046723253,1.0246212238,-0.9673601127]
[]
["Frequencies, cm-1","--",440.016,538.721,588.8432]
[null,null,1002.6677,1180.1121,1434.3277]
[null,null,2239.4398,3211.2338,3300.6331]
[]
["ZPE,kcal/mol",19.9227991155]
[]
["E(B3LYP),a.u.   ",-152.598469661]
["G3B3,a.u.",-152.510251]
[]
["DH(0 K), kcal/mol",12.606038345525931,null,"for CH3CH2O+CH2CO"]
[]
["CH3CHO"]
["Geometry, Å","C",-8.3333e-06,0.4631333333,0]
[null,"C",-0.9353976884,-0.7200750822,0]
[null,"O",1.208192354,0.3867442031,0]
[null,"H",-0.503817276,1.4571288007,0]
[null,"H",-0.3698892801,-1.6546699945,0]
[null,"H",-1.5896980725,-0.6773809687,0.8808]
[null,"H",-1.5896980725,-0.6773809687,-0.8808]
[]
["Frequencies, cm-1","--",154.6507,507.2782,780.0495]
[null,null,893.5723,1137.115,1144.7721]
[null,null,1403.3473,1446.3543,1489.9911]
[null,null,1499.6207,1842.6939,2895.9665]
[null,null,3043.8685,3099.9818,3164.0385]
[]
["ZPE,kcal/mol",35.0294628185]
[]
["E(B3LYP),a.u.   ",-153.830119488]
["G3B3,a.u.",-153.718192]
[]
["CH2CHO"]
["Geometry, Å","C",-1.0577965958,0.4884692548,-0.2004787183]
[null,"C",0.3310463869,0.1688962084,-0.2143033251]
[null,"O",0.8217990463,-0.741946305,0.4678525188]
[null,"H",-1.7305030165,-0.0825091418,0.4318970343]
[null,"H",-1.4585429953,1.2933218616,-0.8096475671]
[null,"H",0.9751548946,0.780564941,-0.8763773575]
[]
["Frequencies, cm-1","--",459.3737,504.9028,751.7879]
[null,null,976.4819,984.7598,1167.9674]
[null,null,1415.5425,1495.9736,1570.9156]
[null,null,2965.8409,3173.3336,3283.8254]
[]
["ZPE,a.u.",26.8053233115]
[]
["E(B3LYP),a.u.   ",-153.171536429]
["G3B3,a.u.",-153.067414]
[]
["DH(0 K), kcal/mol",-9.504258887009819,null,"for CH3CHO+CH2CHO"]
[]
["CH2O"]
["Geometry, Å","C",0,0,-0.5289054709]
[null,"O",0,0,0.6775725962]
[null,"H",0.9377862982,0,-1.1235739721]
[null,"H",-0.9377862982,0,-1.1235739721]
[]
["Frequencies, cm-1","--",1198.4897,1279.5772,1563.0921]
[null,null,1849.8717,2916.7729,2967.8032]
[]
["ZPE,kcal/mol",16.8341973565]
[]
["E(B3LYP),a.u.   ",-114.500472761]
["G3B3,a.u.",-114.433753]
[]
["HCO"]
["Geometry, Å","O",-0.0575502794,0,-0.5941056538]
[null,"C",-0.0676568,0,0.5886046594]
[null,"H",0.8663430355,0,1.2212172742]
[]
["Frequencies, cm-1","--",1130.5607,1947.3044,2664.8621]
[]
["ZPE,kcal/mol",8.2097067885]
[]
["E(B3LYP),a.u.   ",-113.850171001]
["G3B3,a.u.",-113.794092]
[]
["DH(0 K), kcal/mol",20.904851483011605,null,"for C2H4+CH2O+HCO"]
[]
["SP10","OCH2CHO-CH2O+HCO"]
["Geometry, Å","O",-1.079915711,-0.0682919749,-1.2946897706]
[null,"C",-1.216720474,-0.0324774738,-0.0726347657]
[null,"C",0.7114849803,0.0456130938,0.8721584904]
[null,"O",1.7519170042,0.053769991,0.3242789103]
[null,"H",-1.4170893371,-0.9502562451,0.5247696343]
[null,"H",-1.4631840133,0.9106569165,0.4650689275]
[null,"H",0.5356759671,0.0769614807,1.9763059721]
[]
["Frequencies, cm-1","--",-267.8504,84.1436,160.3342]
[null,null,379.9422,397.2695,724.5049]
[null,null,1070.4257,1148.9779,1251.0502]
[null,null,1499.7471,1659.3733,1960.4202]
[null,null,2792.3042,2870.3533,2898.5788]
[]
["ZPE,kcal/mol",27.015538994]
[]
["E(B3LYP),a.u.   ",-228.346526247]
["G3B3,a.u.",-228.215716]
[]
["DH(0 K), kcal/mol",28.515914208521533,null,"for C2H4+OCH2CHO"]