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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 |
---|---|---|---|---|---|
a | H2OH2CO | 55 | water formaldehyde dimer | ![]() |
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b | CH2(OH)2 | 463570 | methanediol | ![]() |
|
c | CH3OOH | 3031730 | Methyl peroxide | ![]() |
composite | G1 | NC NC |
---|---|---|
G2MP2 | NC NC |
|
G4 | 0.0 a -9.4 b 247.9 c |
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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -148.4 b -55.5 c |
0.0 a -51.0 b 163.4 c |
NC NC |
NC NC |
0.0 a -22.0 b 244.3 c |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a -12.0 b 268.3 c |
NC NC |
NC NC |
NC NC |
0.0 a -12.7 b 272.5 c |
0.0 a -12.6 b 272.4 c |
|||
density functional | LSDA | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||
BLYP | NC NC |
NC NC |
NC NC |
NC NC |
0.0 a -17.4 b 190.8 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||||||
B1B95 | 0.0 a -117.1 b -37.4 c |
0.0 a -45.4 b 135.1 c |
0.0 a -45.4 b 135.1 c |
0.0 a -23.5 b 183.0 c |
0.0 a -38.5 b 200.4 c |
0.0 a 6.3 b 211.4 c |
NC NC |
0.0 a -21.4 b 212.8 c |
0.0 a -19.7 b 228.4 c |
0.0 a -26.6 b 214.6 c |
0.0 a -25.9 b 215.5 c |
0.0 a -30.4 b 227.6 c |
0.0 a -31.5 b 232.6 c |
0.0 a 227.6 c |
|||||
B3LYP | NC NC |
0.0 a -42.8 b 136.3 c |
NC NC |
NC NC |
0.0 a -28.1 b 199.4 c |
NC NC |
0.0 a -20.3 b 229.7 c |
NC NC |
NC NC |
0.0 a -25.1 b 215.0 c |
0.0 a -14.6 b 234.3 c |
NC NC |
NC NC |
0.0 a -16.3 b 236.6 c |
|||||
B3LYPultrafine | 0.0 a -28.1 b |
NC NC |
0.0 a -16.4 b 236.5 c |
||||||||||||||||
B3PW91 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||
mPW1PW91 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||
M06-2X | 0.0 a -63.3 b 138.3 c |
0.0 a -44.7 b 200.7 c |
|||||||||||||||||
PBEPBE | NC NC |
0.0 a -51.2 b |
NC NC |
0.0 a -37.4 b |
0.0 a -29.7 b |
NC NC |
0.0 a -27.5 b 216.3 c |
||||||||||||
PBEPBEultrafine | 0.0 a -37.3 b 181.4 c |
0.0 a -27.2 b |
|||||||||||||||||
PBE1PBE | 0.0 a -46.9 b 191.2 c |
||||||||||||||||||
HSEh1PBE | 0.0 a -60.0 b 131.3 c |
0.0 a -44.9 b 192.5 c |
0.0 a 221.4 c |
0.0 a -37.0 b 219.8 c |
|||||||||||||||
TPSSh | 0.0 a 179.8 c |
0.0 a 207.9 c |
0.0 a -33.9 b 194.8 c |
0.0 a 207.3 c |
|||||||||||||||
wB97X-D | 0.0 a -53.2 b 141.1 c |
0.0 a -37.9 b 202.7 c |
0.0 a -31.5 b 230.8 c |
0.0 a -28.5 b 231.2 c |
0.0 a -24.6 b 235.4 c |
0.0 a -31.5 b 230.8 c |
0.0 a -27.9 b 230.7 c |
0.0 a -26.6 b 236.0 c |
|||||||||||
B97D3 | 0.0 a -37.4 b 139.7 c |
0.0 a -21.0 b 201.0 c |
0.0 a -14.2 b 229.0 c |
0.0 a -12.8 b 229.1 c |
0.0 a -10.7 b 238.6 c |
0.0 a -9.1 b 233.6 c |
0.0 a -12.8 b 228.9 c |
0.0 a -10.8 b 235.4 c |
|||||||||||
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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | NC NC |
0.0 a -10.3 b 174.2 c |
NC NC |
NC NC |
0.0 a -16.4 b 233.0 c |
NC NC |
0.0 a -12.5 b |
0.0 a -13.0 b 241.7 c |
NC NC |
0.0 a -11.3 b 258.6 c |
NC NC |
NC NC |
NC NC |
0.0 a -19.6 b |
||||
MP2=FULL | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||||||
MP3 | 0.0 a -71.3 b |
||||||||||||||||||
MP3=FULL | 0.0 a 222.6 c |
||||||||||||||||||
MP4 | NC NC |
NC NC |
|||||||||||||||||
B2PLYP | 0.0 a 212.2 c |
0.0 a 238.2 c |
|||||||||||||||||
Configuration interaction | CID | NC NC |
|||||||||||||||||
CISD | NC NC |
||||||||||||||||||
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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a -9.2 b 243.7 c |
|||||||||||
Coupled Cluster | CCD | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a -14.9 b 240.8 c |
|||||||||||
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) | 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 | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC NC |
NC NC |
NC NC |
0.0 a -18.3 b 250.6 c |
0.0 a -27.5 b 220.7 c |
NC NC |
0.0 a -12.2 b 272.8 c |
||
density functional | B1B95 | 0.0 a 201.8 c |
||||||||
B3LYP | NC NC |
NC NC |
NC NC |
0.0 a -25.9 b 205.6 c |
NC NC |
NC NC |
0.0 a -17.1 b 235.1 c |
|||
PBEPBE | 0.0 a -28.4 b 214.3 c |
|||||||||
Moller Plesset perturbation | MP2 | NC NC |
NC NC |
NC NC |
0.0 a -14.5 b 238.2 c |
0.0 a 7.8 b 225.6 c |
NC NC |
0.0 a -20.0 b 256.4 c |