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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
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a | HCOOHH2O | 99 | Formic acid water dimer | ![]() |
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b | H2OHCOOH | 102 | Water formic acid dimer 1 | ![]() |
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c | H2OHCOOH | 113 | Water formic acid dimer 2 | ![]() |
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d | HOCH2OOH | 15932895 | hydroxy methyl peroxide | ![]() |
composite | G4 | 0.0 a 17.7 b 14.0 c |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
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hartree fock | HF | 0.0 a 45.5 b 43.0 c |
0.0 a 25.1 b 18.9 c 364.7 d |
0.0 a 20.1 b 14.5 c |
0.0 a 17.4 b 11.5 c |
0.0 a 17.5 b 11.6 c |
0.0 a 25.1 b 18.9 c 65.6 d |
0.0 a 17.0 b 11.5 c |
0.0 a 16.9 b 11.4 c 378.8 d |
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density functional | BLYP | 0.0 a 40.1 b 33.3 c 333.7 d |
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B1B95 | 0.0 a -9457.5 b -9463.8 c |
0.0 a -3823.7 b 67.3 c |
0.0 a 67.3 c |
0.0 a -190.3 b -196.6 c |
0.0 a 22.6 b 30.0 c |
0.0 a 81.8 b 75.4 c |
0.0 a 25.5 b 20.6 c |
0.0 a 29.7 c |
0.0 a 82.4 c |
0.0 a 130.3 b 124.0 c |
0.0 a 127.4 b 121.0 c |
0.0 a 363.1 b 356.7 c |
0.0 a 211.2 b 204.9 c |
0.0 a 363.1 b 356.7 c |
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B3LYP | 0.0 a 70.2 b 69.2 c |
0.0 a 38.2 b 30.9 c |
0.0 a 26.1 b 19.9 c |
0.0 a 35.8 b 28.8 c 350.9 d |
0.0 a 23.8 b 17.1 c |
0.0 a 27.3 b 21.4 c 358.9 d |
0.0 a 23.4 b 17.0 c 355.5 d |
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B3LYPultrafine | 0.0 a 70.2 b 69.2 c |
0.0 a 38.1 b 30.9 c |
0.0 a 26.0 b 19.9 c |
0.0 a 23.8 b 17.1 c |
0.0 a 23.2 b 16.7 c |
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M06-2X | 0.0 a 69.5 b 69.0 c 316.1 d |
0.0 a 37.1 b 29.6 c |
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PBEPBE | 0.0 a 87.0 b 86.1 c |
0.0 a 45.0 b 37.6 c |
0.0 a 30.3 b 23.9 c |
0.0 a 28.5 b 21.4 c |
0.0 a 27.9 b 21.2 c |
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PBEPBEultrafine | 0.0 a 87.0 b 86.2 c |
0.0 a 45.0 b 37.6 c |
0.0 a 30.2 b 23.7 c |
0.0 a 28.5 b 21.4 c |
0.0 a 27.9 b 21.0 c |
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PBE1PBE | 0.0 a 32.5 c |
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HSEh1PBE | 0.0 a 40.9 b 33.1 c |
0.0 a 40.9 b 33.1 c |
0.0 a 40.9 b 33.1 c |
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TPSSh | 0.0 a 40.2 b 33.0 c 322.5 d |
0.0 a 22.1 c 333.3 d |
0.0 a 37.9 b 30.9 c 333.2 d |
0.0 a 30.6 b 24.8 c 337.0 d |
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wB97X-D | 0.0 a 66.1 b 64.6 c 302.5 d |
0.0 a 37.0 b 31.4 c 342.8 d |
0.0 a 27.5 b 356.3 d |
0.0 a 33.0 b 27.9 c 367.1 d |
0.0 a 28.8 b 361.6 d |
0.0 a 27.5 b 356.3 d |
0.0 a 29.3 b 23.1 c 359.7 d |
0.0 a 26.0 b 19.0 c 358.2 d |
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B97D3 | 0.0 a 74.1 b 73.5 c 313.5 d |
0.0 a 39.1 b 32.4 c 344.6 d |
0.0 a 26.8 b 20.4 c 354.9 d |
0.0 a 33.0 b 27.6 c 367.3 d |
0.0 a 24.6 b 17.9 c 361.3 d |
0.0 a 28.1 b 22.4 c 361.8 d |
0.0 a 29.1 b 23.6 c 360.1 d |
0.0 a 24.2 b 17.9 c 357.4 d |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 52.2 b 53.2 c |
0.0 a 32.9 b 27.1 c 368.0 d |
0.0 a 23.4 b 18.6 c |
0.0 a 31.4 b 26.6 c 377.2 d |
0.0 a 23.1 b 17.3 c |
0.0 a 23.6 b 19.4 c 377.6 d |
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MP3 | 0.0 a 28.7 b 23.0 c |
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MP3=FULL | 0.0 a 30.0 b 24.1 c 347.3 d |
0.0 a 22.2 b 17.0 c 354.6 d |
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B2PLYP | 0.0 a 36.2 b 29.4 c |
0.0 a 28.2 b 22.4 c 365.3 d |
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Coupled Cluster | CCSD(T) | 0.0 a 50.1 c |
0.0 a 1891.3 b 24.9 c |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
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hartree fock | HF | 0.0 a 17.7 b 12.3 c 381.2 d |
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density functional | B1B95 | 0.0 a 41.7 b 38.7 c |
0.0 a 29.3 b |
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B3LYP | 0.0 a 25.7 b 19.5 c 358.3 d |
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PBEPBE | 0.0 a 30.8 b 24.4 c 348.5 d |
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Moller Plesset perturbation | MP2 | 0.0 a 24.8 b 19.2 c 377.1 d |