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Relative enthalpies of protonation sites - Comparison of 0K enthalpies (kJ mol-1)

19 04 22 15 14

reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
CN HCN+ hydrogen cyanide cation 72.6 75.7 60.8 72.0 70.6 79.2 79.6 85.3 -92.436322 -92.470021 -92.932359 -92.964845 -92.661411 -92.743684 -92.696313 -92.779926
CN HNC+ hydrogen isocyanide cation 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -92.465068 -92.499995 -92.956421 -92.993332 -92.689341 -92.775025 -92.727814 -92.813690
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
CO HCO+ Formyl cation 0.0 0.0 0.0 0.0 0.0 0.0   0.0 -112.965920 -113.012829 -113.545291 -113.592073 -113.258680 -113.375083 0.000000 -113.392276
CO COH+ Carbon Monoxide, protonated 130.2 129.6 156.7 156.0 188.3 185.9 0.0 159.0 -112.914393 -112.961543 -113.483267 -113.530321 -113.184164 -113.301497 -113.209689 -113.329324
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
NO HNO+ Nitrosyl hydride cation 0.0 0.0 0.0 0.0 0.0   0.0 0.0 -129.443019 -129.502634 -130.095587 -130.151690 -129.760129 0.000000 -129.785459 -129.930061
NO NOH+ nitric oxide O-protonated 17.1 18.3 62.5 63.5 71.6 0.0 60.5 63.4 -129.436256 -129.495377 -130.070851 -130.126566 -129.731776 -129.872914 -129.761503 -129.904977
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
ClF ClFH+ Chlorine fluoride, F-protonated 0.0 0.3 0.0 17.0 0.0 18.1 0.0 10.8 -559.011190 -559.097927 -560.134763 -560.223282 -559.315548 -559.537298 -559.343357 -559.576846
ClF FClH+ Chlorine fluoride, Cl-protonated 22.6 0.0 2.6 0.0 7.3 0.0 8.4 0.0 -559.002240 -559.098030 -560.133734 -560.230013 -559.312660 -559.544466 -559.340048 -559.581121
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
C2H- C2H2 Acetylene 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -76.817826 -76.850624 -77.325645 -77.363552 -77.066793 -77.159196 -77.093700 -77.187648
C2H- CCH2 vinylidene 137.5 142.6 166.4 175.3 205.2 209.9 174.4 178.4 -76.763396 -76.794166 -77.259794 -77.294184 -76.985573 -77.076104 -77.024660 -77.117041
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
HCN H2CN+ hydrocyanonium cation 261.1 270.6 272.4 284.8 339.9 347.7 285.6 295.7 -93.055701 -93.090510 -93.595291 -93.630256 -93.300049 -93.394885 -93.344017 -93.440025
HCN CNH2+ CNH2+ 167.3 169.3 202.4 207.3 236.5 237.5 203.3 205.4 -93.092826 -93.130600 -93.622974 -93.660914 -93.340952 -93.438527 -93.376570 -93.475788
HCN HCNH+ HCNH+ 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -93.159042 -93.197609 -93.703097 -93.742985 -93.434568 -93.532520 -93.457042 -93.557076
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
HCO- H2CO Formaldehyde 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -113.866331 -113.913225 -114.500473 -114.549407 -114.167748 -114.307198 -114.190596 -114.333872
HCO- HOCH hydroxycarbene 209.2 193.7 230.8 213.0 246.4 224.3 229.7 207.9 -113.783516 -113.836561 -114.409137 -114.465090 -114.070208 -114.218399 -114.099662 -114.251575
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
H2CO CH3O+ Methoxy cation 224.0 241.6 295.0 311.9 361.3 386.6 316.2 341.4 -114.067783 -114.113922 -114.665753 -114.710125 -114.301640 -114.436528 -114.346348 -114.485068
H2CO CH2OH+ hydroxymethyl cation 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -114.156426 -114.209560 -114.782500 -114.833565 -114.444630 -114.589547 -114.471521 -114.620196
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
C2H3- C2H4 Ethylene 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -78.031718 -78.064420 -78.587459 -78.623180 -78.285028 -78.399306 -78.322026 -78.438803
C2H3- CH3CH methylmethylene 172.2       280.2       -77.963578 0.000000 0.000000 0.000000 -78.174108 0.000000 0.000000 0.000000
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
NH2OH NH3OH+ N-protonated hydroxylamine 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -131.306770 -131.376030 -132.032129 -132.099055 -131.649694 -131.833828 -131.677237 -131.865732
NH2OH NH2OH2+ protonated hydroxylamine 108.3 103.3 111.2 104.9 115.9 109.5 110.5 105.8 -131.263907 -131.335140 -131.988127 -132.057546 -131.603804 -131.790506 -131.633515 -131.823853
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
SCN- HSCN thiocyanic acid 17.8 15.9 54.7 51.8 35.7 35.7 28.6 29.3 -490.384469 -490.457975 -491.611869 -491.688381 -490.787032 -490.970386 -490.822887 -491.013363
SCN- HNCS Isothiocyanic acid 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -490.391508 -490.464262 -491.633518 -491.708870 -490.801144 -490.984517 -490.834215 -491.024960
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
NCO- HNCO Isocyanic acid 0.0 0.0 0.0 0.0 0.0 0.0 0.0   -167.761384 -167.831460 -168.677510 -168.751436 -168.221061 -168.406988 -168.242416 0.000000
NCO- HOCN cyanic acid 99.8 97.2 117.7 114.5 102.1 99.8     -167.721892 -167.793005 -168.630927 -168.706112 -168.180637 -168.367484 0.000000 0.000000
NCO- HCNO fulminic acid 330.8 337.6 267.5 277.2 264.3 270.8 273.3 0.0 -167.630435 -167.697841 -168.571616 -168.641709 -168.116455 -168.299800 -168.134236 -168.321390
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
CNO- HNCO Isocyanic acid 0.0 0.0 0.0 0.0 0.0 0.0 0.0   -167.761384 -167.831460 -168.677510 -168.751436 -168.221061 -168.406988 -168.242416 0.000000
CNO- HOCN cyanic acid 99.8 97.2 117.7 114.5 102.1 99.8     -167.721892 -167.793005 -168.630927 -168.706112 -168.180637 -168.367484 0.000000 0.000000
CNO- HCNO fulminic acid 330.8 337.6 267.5 277.2 264.3 270.8 273.3 0.0 -167.630435 -167.697841 -168.571616 -168.641709 -168.116455 -168.299800 -168.134236 -168.321390
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
N2O NNOH+ Nitrous Oxide, O-protonated 0.0 0.0 0.8 0.0 15.6 11.4 0.0 0.0 -183.916214 -184.000532 -184.880410 -184.960463 -184.414436 -184.613572 -184.435562 -184.639168
N2O HNNO+ Nitrous oxide, N-protonated 86.0 87.7 0.0 2.2 0.0 0.0 16.7 18.7 -183.882176 -183.965822 -184.880715 -184.959603 -184.420591 -184.618081 -184.428971 -184.631773
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
CO2- HOCO Hydrocarboxyl radical 6.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -188.127495 -188.208219 -189.089751 -189.174946 -188.589410 -188.807003 -188.613180 -188.836460
CO2- HCOO formate neutral radical 0.0 10.8 27.2 48.8 66.3 88.9 42.6 65.8 -188.130115 -188.203961 -189.078965 -189.155628 -188.563159 -188.771816 -188.596328 -188.810426
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
NH2CN NCNH3+ Cyanamide, protonated 106.3 114.7 107.5 119.5 76.5 92.0 76.9 92.3 -148.185673 -148.246817 -149.059406 -149.120340 -148.632374 -148.795847 -148.664587 -148.831600
NH2CN HNCNH2+ diiminomethane, protonated 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -148.227737 -148.292222 -149.101955 -149.167634 -148.662653 -148.832280 -148.695041 -148.868140
NH2CN NH2CNH+ cyanamide, cn protonated 0.0 0.0 1.7 1.1 0.4 0.2 1.7 1.0 -148.227737 -148.292223 -149.101283 -149.167216 -148.662495 -148.832212 -148.694364 -148.867748
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
CH2CO CH3CO+ acetyl cation 1351.3 1348.2 1365.7 1361.0 1247.6 1270.8 1310.0 0.0 -152.059298 -152.120712 -152.923370 -152.984015 -152.477963 -152.650784 -152.508299 -152.686198
CH2CO CH2COH+ ketene, protonated 1537.3 1522.4 1534.6 1516.1 1458.1 1463.6 1497.4 173.6 -151.985703 -152.051771 -152.856514 -152.922640 -152.394629 -152.574465 -152.434116 -152.617481
CH2CO CH3CHO+ acetaldehyde cation 0.0 0.0 0.0 0.0 0.0 0.0 0.0   -152.594177 -152.654362 -153.463915 -153.522718 -152.971762 -153.153785 -153.026815 0.000000
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
C3H3- CH3CCH propyne 0.0 0.0 11.1 7.5 0.0 0.0 0.0   -115.864319 -115.909476 -116.653269 -116.703632 -116.241813 -116.390128 -116.284061 0.000000
C3H3- CH2CCH2 allene 8.1 7.9 0.0 0.0 19.4 18.9 2.5 0.0 -115.861101 -115.906364 -116.657676 -116.706615 -116.234134 -116.382641 -116.283079 -116.433616
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
CH3CO C2H4O+ ethylene oxide cation 68.3 72.2 92.8 98.2 81.8 87.2 77.8 83.2 -152.539447 -152.597944 -153.410172 -153.466122 -152.922117 -153.102657 -152.974130 -153.159906
CH3CO H2COCH2+ Methyl, (methyleneoxoniumyl)‚Äč- 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -152.566468 -152.626516 -153.446888 -153.504990 -152.954489 -153.137166 -153.004923 -153.192818
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
C2H4O CH3CHOH+ acetaldehyde, protonated 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -153.226118 -153.293411 -154.136707 -154.202240 -153.644859 -153.845981 -153.687496 -153.894056
C2H4O C2H4OH+ ethylene oxide, protonated 123.8 127.7 115.6 119.6 101.7 103.5 105.6 106.8 -153.177100 -153.242850 -154.090956 -154.154897 -153.604588 -153.805008 -153.645716 -153.851785
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
CH3CHO CH3CHOH+ acetaldehyde, protonated 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -153.226118 -153.293411 -154.136707 -154.202240 -153.644859 -153.845981 -153.687496 -153.894056
CH3CHO C2H4OH+ ethylene oxide, protonated 123.8 127.7 115.6 119.6 101.7 103.5 105.6 106.8 -153.177100 -153.242850 -154.090956 -154.154897 -153.604588 -153.805008 -153.645716 -153.851785
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
C3H6 CH3CHCH3+ Isopropyl cation 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -117.381157 -117.426876 -118.211833 -118.256370 -117.746652 -117.914351 -117.802134 -117.974915
C3H6 C3H7+ cyclopropane, protonated 54.9 53.5 41.5 42.1 17.8 13.6 28.7 24.0 -117.359411 -117.405715 -118.195410 -118.239696 -117.739619 -117.908972 -117.790786 -117.965406
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
CH3CHCH3 CH3CHCH3+ Isopropyl cation 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -117.381157 -117.426876 -118.211833 -118.256370 -117.746652 -117.914351 -117.802134 -117.974915
CH3CHCH3 C3H7+ cyclopropane, protonated 54.9 53.5 41.5 42.1 17.8 13.6 28.7 24.0 -117.359411 -117.405715 -118.195410 -118.239696 -117.739619 -117.908972 -117.790786 -117.965406
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
NH2COOH NH3COOH+ protonated Carbamic acid 50.4 63.7 30.9 45.3 13.2 34.5 17.5 38.0 -244.126362 -244.235071 -245.443749 -245.551774 -244.769233 -245.067351 -244.805901 -245.111619
NH2COOH NH2COOH2+ Carbamic acid, O-protonated 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -244.146297 -244.260268 -245.455960 -245.569723 -244.774446 -245.081002 -244.812836 -245.126678
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
NH2CONH2 CH5N2O+ urea, N-protonated 77.3 88.6 49.1 62.9 36.3 55.7 41.3 59.6 -224.303655 -224.403231 -225.588545 -225.687600 -224.933446 -225.212552 -224.975651 -225.261985
NH2CONH2 H2NCOHNH2+ urea, protonated 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -224.334248 -224.438316 -225.607963 -225.712505 -224.947810 -225.234593 -224.991999 -225.285578
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
C4H4N- C4H5N Pyrrole 5.4 0.0 0.0 0.0 0.0 0.0     -208.807854 -208.885453 -210.165891 -210.249043 -209.480841 -209.732349 0.000000 0.000000
C4H4N- C4H5N (E)-2-Butenenitrile 0.0 5.2 30.3 39.5 24.7 53.1     -208.809986 -208.883409 -210.153881 -210.233415 -209.471058 -209.711312 0.000000 0.000000
C4H4N- C4H5N (Z)-2-Butenenitrile 0.5 5.7 30.0 39.2 24.0 50.9     -208.809779 -208.883213 -210.154020 -210.233542 -209.471334 -209.712210 0.000000 0.000000
C4H4N- C4H5N Cyclopropanecarbonitrile 38.0 48.0 71.5 83.9 49.5 77.8     -208.794963 -208.866445 -210.137583 -210.215832 -209.461265 -209.701558 0.000000 0.000000
C4H4N- C4H5N 3H-pyrrole 48.1       62.4       -208.790932 0.000000 0.000000 0.000000 -209.456128 0.000000 0.000000 0.000000
C4H4N- C4H5N 2H-pyrrole 40.6       52.7       -208.793914 0.000000 0.000000 0.000000 -209.459967 0.000000 0.000000 0.000000
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
C5H5- C5H6 1-Buten-3-yne, 2-methyl- 113.2 104.7 121.7 109.9 121.1 120.5     -192.746917 -192.817814 -194.052894 -194.130605 -193.377425 -193.615622 0.000000 0.000000
C5H5- C5H6 1,3-Cyclopentadiene 0.0 0.0 0.0 0.0 0.0 0.0     -192.791721 -192.859239 -194.101058 -194.174109 -193.425376 -193.663328 0.000000 0.000000
C5H5- C5H6 3-Penten-1-yne, (Z)- 110.0 102.1 116.8 105.3 120.2 119.5     -192.748188 -192.818820 -194.054815 -194.132413 -193.377813 -193.616018 0.000000 0.000000
C5H5- C5H6 3-Penten-1-yne, (E)- 109.4 101.4 117.1 105.5 120.8 121.9     -192.748400 -192.819089 -194.054693 -194.132362 -193.377564 -193.615085 0.000000 0.000000
C5H5- C5H6 Bicyclo[2.1.0]pent-2-ene 204.2 208.3 193.7 200.0 182.3 183.0     -192.710888 -192.776786 -194.024374 -194.094962 -193.353219 -193.590893 0.000000 0.000000
C5H5- C5H6 Cyclopropylacetylene 151.1 147.8 163.1 154.2 150.0 150.4     -192.731904 -192.800751 -194.036507 -194.113058 -193.366024 -193.603800 0.000000 0.000000
C5H5- C5H6 Propellane 254.3 259.9 232.6 246.7 189.7 190.5 0.0 0.0 -192.691066 -192.756377 -194.008988 -194.076469 -193.350283 -193.587939 -193.409170 -193.650619
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
C4H5N C4H6N+ pyrrole, protonated 96.5 87.4 92.7 82.4 81.4 71.6 79.5 71.4 -209.135093 -209.212698 -210.483736 -210.562609 -209.792896 -210.039667 -209.861059 -210.111728
C4H5N C4H6N+ pyrrole, beta-protonated 29.9 28.6 24.6 22.8 19.4 19.8     -209.161450 -209.235955 -210.510681 -210.586192 -209.817432 -210.060179 0.000000 0.000000
C4H5N C4H6N+ pyrrole, alpha-protonated 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -209.173294 -209.247291 -210.520429 -210.595231 -209.825128 -210.068001 -209.892513 -210.140004
reactant species name HF B3LYP MP2 CCSD(T) HF B3LYP MP2 CCSD(T)
6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ 6-31G* cc-pVTZ
C6H5- C6H6 Benzene 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -230.703137 -230.780511 -232.248661 -232.333366 -231.457734 -231.729480 -231.530922 -231.805893
C6H5- C6H6 Fulvene 148.3 141.0   142.6 150.2 147.8 134.0   -230.644446 -230.724720 0.000000 -232.276934 -231.398279 -231.670982 -231.477893 0.000000
C6H5- C6H6 Benzvalene 334.3 336.0 326.7 332.7 300.0 298.5 301.9   -230.570812 -230.647514 -232.119343 -232.201676 -231.338981 -231.611326 -231.411437 0.000000
C6H5- C6H6 Hexa-1,5-diene-3-yne 265.2 251.1 266.7 252.1 281.6 281.8 263.1 261.6 -230.598172 -230.681128 -232.143090 -232.233588 -231.346268 -231.617924 -231.426779 -231.702349
C6H5- C6H6 2,4-Hexadiyne 280.7 271.3 280.7 268.6 284.1 283.4     -230.592039 -230.673114 -232.137552 -232.227052 -231.345283 -231.617310 0.000000 0.000000
C6H5- C6H6 Trimethylenecycopropane 373.6 365.7 341.1 337.2 379.6 379.6 354.9 354.6 -230.555246 -230.635761 -232.113638 -232.199893 -231.307488 -231.579215 -231.390450 -231.665555
C6H5- C6H6 1,2,4,5-Hexatetraene 326.3 310.5 306.9 293.1 351.3 349.7 315.0 314.2 -230.573985 -230.657614 -232.127205 -232.217340 -231.318677 -231.591083 -231.406231 -231.681548