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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 | HCO | 2597446 | Formyl radical | 0.0 | ![]() |
b | COH | 71080927 | Hydroxymethylidyne | ![]() |
composite | G3B3 | 0.0 a 175.0 b |
---|---|---|
CBS-Q | 0.0 a 180.7 b |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 130.3 b |
0.0 a 109.3 b |
0.0 a 109.3 b |
0.0 a 120.0 b |
0.0 a 148.0 b |
0.0 a 136.4 b |
0.0 a 132.9 b |
0.0 a 150.2 b |
0.0 a 137.2 b |
0.0 a 139.0 b |
0.0 a 139.7 b |
0.0 a 139.0 b |
0.0 a 136.6 b |
0.0 a 137.3 b |
0.0 a 138.5 b |
0.0 a 133.8 b |
0.0 a 137.4 b |
0.0 a 138.4 b |
0.0 a 133.7 b |
0.0 a 137.5 b |
ROHF | 0.0 a 105.2 b |
0.0 a 105.2 b |
0.0 a 115.5 b |
0.0 a 146.7 b |
0.0 a 134.9 b |
0.0 a 143.6 b |
0.0 a 148.8 b |
0.0 a 135.5 b |
0.0 a 139.0 b |
0.0 a 137.3 b |
0.0 a 134.5 b |
0.0 a 136.2 b |
0.0 a 137.7 b |
0.0 a 132.6 b |
0.0 a 136.8 b |
0.0 a 137.8 b |
0.0 a 132.5 b |
0.0 a 136.8 b |
|||
density functional | BLYP | 0.0 a 188.1 b |
0.0 a 171.6 b |
0.0 a 171.6 b |
0.0 a 185.2 b |
0.0 a 190.3 b |
0.0 a 182.3 b |
0.0 a 177.7 b |
0.0 a 189.4 b |
0.0 a 180.3 b |
0.0 a 179.3 b |
0.0 a 179.7 b |
0.0 a 181.5 b |
0.0 a 177.1 b |
0.0 a 179.1 b |
0.0 a 173.2 b |
0.0 a 178.1 b |
0.0 a 173.1 b |
0.0 a 178.1 b |
||
B1B95 | 0.0 a 188.5 b |
0.0 a 167.9 b |
0.0 a 167.9 b |
0.0 a 179.5 b |
0.0 a 189.1 b |
0.0 a 189.1 b |
0.0 a 174.6 b |
0.0 a 189.7 b |
0.0 a 177.9 b |
0.0 a 177.6 b |
0.0 a 177.4 b |
0.0 a 179.8 b |
0.0 a 176.5 b |
0.0 a 176.1 b |
0.0 a 172.4 b |
0.0 a 175.7 b |
0.0 a 172.3 b |
0.0 a 175.8 b |
|||
B3LYP | 0.0 a 182.4 b |
0.0 a 168.4 b |
0.0 a 168.4 b |
0.0 a 178.7 b |
0.0 a 187.2 b |
0.0 a 177.9 b |
0.0 a 173.0 b |
0.0 a 187.5 b |
0.0 a 176.5 b |
0.0 a 175.9 b |
0.0 a 176.3 b |
0.0 a 178.1 b |
0.0 a 174.0 b |
0.0 a 175.3 b |
0.0 a 175.7 b |
0.0 a 169.9 b |
0.0 a 174.7 b |
0.0 a 175.4 b |
0.0 a 169.8 b |
0.0 a 174.7 b |
|
B3LYPultrafine | 0.0 a 168.4 b |
0.0 a 187.2 b |
0.0 a 177.9 b |
0.0 a 173.0 b |
0.0 a 187.5 b |
0.0 a 175.9 b |
0.0 a 176.3 b |
0.0 a 178.1 b |
0.0 a 174.0 b |
0.0 a 175.3 b |
0.0 a 169.9 b |
0.0 a 174.7 b |
0.0 a 169.8 b |
0.0 a 174.7 b |
|||||||
B3PW91 | 0.0 a 188.6 b |
0.0 a 168.0 b |
0.0 a 168.0 b |
0.0 a 179.6 b |
0.0 a 187.8 b |
0.0 a 178.2 b |
0.0 a 174.2 b |
0.0 a 189.6 b |
0.0 a 177.9 b |
0.0 a 177.0 b |
0.0 a 177.8 b |
0.0 a 179.6 b |
0.0 a 175.9 b |
0.0 a 176.3 b |
0.0 a 172.6 b |
0.0 a 175.9 b |
0.0 a 172.4 b |
0.0 a 175.9 b |
|||
mPW1PW91 | 0.0 a 185.5 b |
0.0 a 165.2 b |
0.0 a 165.2 b |
0.0 a 177.0 b |
0.0 a 186.1 b |
0.0 a 176.3 b |
0.0 a 172.1 b |
0.0 a 188.1 b |
0.0 a 176.2 b |
0.0 a 175.3 b |
0.0 a 175.9 b |
0.0 a 177.7 b |
0.0 a 174.4 b |
0.0 a 174.5 b |
0.0 a 171.0 b |
0.0 a 174.0 b |
0.0 a 170.8 b |
0.0 a 174.0 b |
|||
M06-2X | 0.0 a 179.0 b |
0.0 a 158.0 b |
0.0 a 158.0 b |
0.0 a 168.5 b |
0.0 a 180.7 b |
0.0 a 171.0 b |
0.0 a 165.4 b |
0.0 a 180.6 b |
0.0 a 168.8 b |
0.0 a 170.7 b |
0.0 a 168.9 b |
0.0 a 169.7 b |
0.0 a 167.5 b |
0.0 a 166.9 b |
0.0 a 163.0 b |
0.0 a 166.4 b |
0.0 a 162.8 b |
0.0 a 166.5 b |
|||
PBEPBE | 0.0 a 199.4 b |
0.0 a 175.0 b |
0.0 a 175.0 b |
0.0 a 189.4 b |
0.0 a 194.1 b |
0.0 a 185.4 b |
0.0 a 181.1 b |
0.0 a 194.0 b |
0.0 a 183.9 b |
0.0 a 183.1 b |
0.0 a 182.9 b |
0.0 a 184.8 b |
0.0 a 181.9 b |
0.0 a 181.7 b |
0.0 a 178.1 b |
0.0 a 180.7 b |
0.0 a 177.9 b |
0.0 a 180.7 b |
|||
PBEPBEultrafine | 0.0 a 175.0 b |
0.0 a 194.1 b |
0.0 a 185.4 b |
0.0 a 181.1 b |
0.0 a 194.0 b |
0.0 a 183.1 b |
0.0 a 182.9 b |
0.0 a 184.8 b |
0.0 a 181.9 b |
0.0 a 181.7 b |
0.0 a 178.1 b |
0.0 a 180.7 b |
0.0 a 177.9 b |
0.0 a 180.7 b |
|||||||
PBE1PBE | 0.0 a 188.4 b |
0.0 a 166.6 b |
0.0 a 166.6 b |
0.0 a 178.5 b |
0.0 a 187.5 b |
0.0 a 187.5 b |
0.0 a 173.2 b |
0.0 a 189.1 b |
0.0 a 177.0 b |
0.0 a 176.4 b |
0.0 a 176.6 b |
0.0 a 178.4 b |
0.0 a 175.6 b |
0.0 a 175.0 b |
0.0 a 171.9 b |
0.0 a 174.5 b |
0.0 a 171.7 b |
0.0 a 174.5 b |
|||
HSEh1PBE | 0.0 a 187.5 b |
0.0 a 166.7 b |
0.0 a 166.7 b |
0.0 a 178.3 b |
0.0 a 187.3 b |
0.0 a 177.5 b |
0.0 a 173.2 b |
0.0 a 188.8 b |
0.0 a 176.9 b |
0.0 a 176.1 b |
0.0 a 176.5 b |
0.0 a 178.4 b |
0.0 a 175.3 b |
0.0 a 175.1 b |
0.0 a 171.6 b |
0.0 a 174.6 b |
0.0 a 171.5 b |
0.0 a 174.6 b |
|||
TPSSh | 0.0 a 189.6 b |
0.0 a 165.0 b |
0.0 a 165.0 b |
0.0 a 179.2 b |
0.0 a 188.7 b |
0.0 a 179.6 b |
0.0 a 175.9 b |
0.0 a 190.4 b |
0.0 a 179.5 b |
0.0 a 179.6 b |
0.0 a 179.7 b |
0.0 a 180.9 b |
0.0 a 178.0 b |
0.0 a 178.5 b |
0.0 a 178.9 b |
0.0 a 174.9 b |
0.0 a 178.0 b |
0.0 a 178.6 b |
0.0 a 174.8 b |
0.0 a 177.9 b |
|
wB97X-D | 0.0 a 184.3 b |
0.0 a 165.7 b |
0.0 a 165.7 b |
0.0 a 174.9 b |
0.0 a 184.5 b |
0.0 a 174.7 b |
0.0 a 170.1 b |
0.0 a 186.8 b |
0.0 a 174.9 b |
0.0 a 172.8 b |
0.0 a 174.2 b |
0.0 a 177.0 b |
0.0 a 172.5 b |
0.0 a 173.7 b |
0.0 a 173.7 b |
0.0 a 168.7 b |
0.0 a 173.3 b |
0.0 a 173.5 b |
0.0 a 168.6 b |
0.0 a 173.3 b |
|
B97D3 | 0.0 a 190.1 b |
0.0 a 168.4 b |
0.0 a 168.4 b |
0.0 a 181.0 b |
0.0 a 188.0 b |
0.0 a 179.0 b |
0.0 a 174.0 b |
0.0 a 188.4 b |
0.0 a 177.8 b |
0.0 a 176.9 b |
0.0 a 176.7 b |
0.0 a 178.6 b |
0.0 a 176.3 b |
0.0 a 175.7 b |
0.0 a 176.0 b |
0.0 a 171.7 b |
0.0 a 174.8 b |
0.0 a 175.5 b |
0.0 a 171.6 b |
0.0 a 174.8 b |
|
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 182.1 b |
0.0 a 182.1 b |
0.0 a 187.5 b |
0.0 a 204.5 b |
0.0 a 195.8 b |
0.0 a 191.0 b |
0.0 a 207.8 b |
0.0 a 191.9 b |
0.0 a 195.6 b |
0.0 a 194.9 b |
0.0 a 196.1 b |
0.0 a 192.2 b |
0.0 a 190.8 b |
0.0 a 192.3 b |
0.0 a 187.9 b |
0.0 a 190.8 b |
0.0 a 187.6 b |
0.0 a 190.7 b |
||
MP2=FULL | 0.0 a 182.1 b |
0.0 a 182.1 b |
0.0 a 187.5 b |
0.0 a 205.5 b |
0.0 a 196.8 b |
0.0 a 192.0 b |
0.0 a 208.2 b |
0.0 a 192.5 b |
0.0 a 198.1 b |
0.0 a 196.6 b |
0.0 a 196.7 b |
0.0 a 192.8 b |
0.0 a 195.4 b |
0.0 a 194.4 b |
0.0 a 188.6 b |
0.0 a 195.1 b |
0.0 a 194.4 b |
0.0 a 188.3 b |
0.0 a 193.9 b |
||
ROMP2 | 0.0 a 238.3 b |
0.0 a 200.3 b |
0.0 a 200.3 b |
0.0 a 208.5 b |
0.0 a 208.5 b |
0.0 a 199.9 b |
0.0 a 194.8 b |
0.0 a 211.0 b |
0.0 a 195.3 b |
0.0 a 198.3 b |
0.0 a 197.2 b |
0.0 a 199.8 b |
0.0 a 195.9 b |
0.0 a 193.3 b |
0.0 a 191.1 b |
0.0 a 190.7 b |
0.0 a 192.9 b |
||||
MP3 | 0.0 a 178.2 b |
0.0 a 143.7 b |
|||||||||||||||||||
MP3=FULL | 0.0 a 179.3 b |
0.0 a 165.5 b |
|||||||||||||||||||
MP4 | 0.0 a 197.1 b |
0.0 a 183.5 b |
|||||||||||||||||||
B2PLYP | 0.0 a 197.7 b |
0.0 a 177.4 b |
0.0 a 177.4 b |
0.0 a 187.5 b |
0.0 a 194.4 b |
0.0 a 185.1 b |
0.0 a 180.0 b |
0.0 a 195.4 b |
0.0 a 182.6 b |
0.0 a 183.4 b |
0.0 a 183.1 b |
0.0 a 185.3 b |
0.0 a 181.1 b |
0.0 a 181.3 b |
0.0 a 176.7 b |
0.0 a 180.8 b |
0.0 a 176.5 b |
0.0 a 180.8 b |
|||
B2PLYP=FULL | 0.0 a 197.7 b |
0.0 a 177.4 b |
0.0 a 177.4 b |
0.0 a 187.5 b |
0.0 a 194.7 b |
0.0 a 185.4 b |
0.0 a 180.3 b |
0.0 a 195.6 b |
0.0 a 182.8 b |
0.0 a 184.2 b |
0.0 a 183.7 b |
0.0 a 185.5 b |
0.0 a 181.3 b |
0.0 a 182.6 b |
0.0 a 176.9 b |
0.0 a 182.1 b |
0.0 a 176.7 b |
0.0 a 181.8 b |
|||
B2PLYP=FULLultrafine | 0.0 a 197.7 b |
0.0 a 177.4 b |
0.0 a 177.4 b |
0.0 a 187.5 b |
0.0 a 194.7 b |
0.0 a 185.4 b |
0.0 a 180.3 b |
0.0 a 195.6 b |
0.0 a 182.8 b |
0.0 a 184.2 b |
0.0 a 183.7 b |
0.0 a 185.5 b |
0.0 a 181.3 b |
0.0 a 182.6 b |
0.0 a 176.9 b |
0.0 a 182.1 b |
0.0 a 176.7 b |
0.0 a 181.8 b |
|||
Configuration interaction | CID | 0.0 a 155.8 b |
0.0 a 155.8 b |
0.0 a 160.5 b |
0.0 a 174.0 b |
0.0 a 176.0 b |
0.0 a 165.8 b |
0.0 a 162.4 b |
0.0 a 158.0 b |
||||||||||||
CISD | 0.0 a 159.9 b |
0.0 a 159.9 b |
0.0 a 166.4 b |
0.0 a 176.9 b |
0.0 a 178.9 b |
0.0 a 168.0 b |
0.0 a 165.1 b |
0.0 a 163.9 b |
0.0 a 160.1 b |
0.0 a 163.6 b |
|||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 174.8 b |
0.0 a 174.8 b |
0.0 a 183.2 b |
0.0 a 182.9 b |
0.0 a 175.1 b |
0.0 a 169.7 b |
0.0 a 184.1 b |
0.0 a 170.4 b |
0.0 a 173.3 b |
0.0 a 172.4 b |
0.0 a 175.2 b |
0.0 a 170.8 b |
0.0 a 164.9 b |
0.0 a 168.0 b |
0.0 a 164.7 b |
0.0 a 167.9 b |
||||
QCISD(T) | 0.0 a 187.7 b |
0.0 a 189.5 b |
0.0 a 177.4 b |
0.0 a 179.8 b |
0.0 a 174.9 b |
0.0 a 173.3 b |
0.0 a 168.6 b |
0.0 a 172.8 b |
0.0 a 168.4 b |
0.0 a 172.7 b |
|||||||||||
QCISD(T)=FULL | 0.0 a 188.9 b |
0.0 a 174.8 b |
0.0 a 179.7 b |
0.0 a 175.6 b |
0.0 a 178.8 b |
0.0 a 177.7 b |
0.0 a 169.4 b |
0.0 a 178.1 b |
0.0 a 177.6 b |
0.0 a 169.2 b |
0.0 a 176.8 b |
||||||||||
Coupled Cluster | CCD | 0.0 a 161.1 b |
0.0 a 161.1 b |
0.0 a 164.9 b |
0.0 a 176.9 b |
0.0 a 168.8 b |
0.0 a 163.6 b |
0.0 a 178.6 b |
0.0 a 164.5 b |
0.0 a 168.4 b |
0.0 a 167.7 b |
0.0 a 169.2 b |
0.0 a 165.4 b |
0.0 a 163.4 b |
0.0 a 160.3 b |
0.0 a 163.4 b |
0.0 a 160.1 b |
0.0 a 163.3 b |
|||
CCSD | 0.0 a 179.6 b |
0.0 a 171.7 b |
0.0 a 166.4 b |
0.0 a 181.3 b |
0.0 a 167.6 b |
0.0 a 170.7 b |
0.0 a 170.0 b |
0.0 a 172.2 b |
0.0 a 168.0 b |
0.0 a 165.9 b |
0.0 a 167.6 b |
0.0 a 162.3 b |
0.0 a 165.6 b |
0.0 a 162.1 b |
0.0 a 165.5 b |
||||||
CCSD=FULL | 0.0 a 180.7 b |
0.0 a 173.6 b |
0.0 a 172.3 b |
0.0 a 173.0 b |
0.0 a 168.7 b |
0.0 a 171.4 b |
0.0 a 170.3 b |
0.0 a 163.1 b |
0.0 a 170.9 b |
0.0 a 162.9 b |
0.0 a 169.6 b |
||||||||||
CCSD(T) | 0.0 a 186.6 b |
0.0 a 178.3 b |
0.0 a 172.5 b |
0.0 a 188.5 b |
0.0 a 174.2 b |
0.0 a 177.1 b |
0.0 a 176.5 b |
0.0 a 178.7 b |
0.0 a 174.0 b |
0.0 a 172.4 b |
0.0 a 174.1 b |
0.0 a 167.8 b |
0.0 a 171.9 b |
0.0 a 167.5 b |
0.0 a 171.8 b |
||||||
CCSD(T)=FULL | 0.0 a 187.8 b |
0.0 a 178.9 b |
0.0 a 179.5 b |
0.0 a 174.7 b |
0.0 a 177.8 b |
0.0 a 176.8 b |
0.0 a 168.6 b |
0.0 a 177.2 b |
0.0 a 176.8 b |
0.0 a 168.4 b |
0.0 a 175.9 b |
||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 105.5 b |
0.0 a 136.4 b |
0.0 a 107.5 b |
0.0 a 141.6 b |
0.0 a 109.9 b |
0.0 a 109.8 b |
0.0 a 138.1 b |
||
ROHF | 0.0 a 137.2 b |
|||||||||
density functional | BLYP | 0.0 a 179.1 b |
||||||||
B1B95 | 0.0 a 176.8 b |
|||||||||
B3LYP | 0.0 a 146.5 b |
0.0 a 162.1 b |
0.0 a 149.5 b |
0.0 a 166.9 b |
0.0 a 163.7 b |
0.0 a 164.2 b |
0.0 a 175.5 b |
|||
B3LYPultrafine | 0.0 a 175.5 b |
|||||||||
B3PW91 | 0.0 a 176.8 b |
|||||||||
mPW1PW91 | 0.0 a 174.9 b |
|||||||||
M06-2X | 0.0 a 168.0 b |
|||||||||
PBEPBE | 0.0 a 181.9 b |
|||||||||
PBEPBEultrafine | 0.0 a 181.9 b |
|||||||||
PBE1PBE | 0.0 a 175.4 b |
|||||||||
HSEh1PBE | 0.0 a 175.4 b |
|||||||||
TPSSh | 0.0 a 178.9 b |
|||||||||
wB97X-D | 0.0 a 152.6 b |
0.0 a 166.7 b |
0.0 a 155.6 b |
0.0 a 171.6 b |
0.0 a 163.4 b |
0.0 a 163.8 b |
0.0 a 173.7 b |
|||
B97D3 | 0.0 a 175.9 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 157.6 b |
0.0 a 188.2 b |
0.0 a 166.2 b |
0.0 a 193.7 b |
0.0 a 169.7 b |
0.0 a 170.1 b |
0.0 a 191.9 b |
||
MP2=FULL | 0.0 a 193.5 b |
|||||||||
ROMP2 | 0.0 a 194.4 b |
|||||||||
B2PLYP | 0.0 a 181.7 b |
|||||||||
B2PLYP=FULL | 0.0 a 182.2 b |
|||||||||
B2PLYP=FULLultrafine | 0.0 a 182.2 b |
|||||||||
Configuration interaction | CID | 0.0 a 162.6 b |
||||||||
CISD | 0.0 a 164.9 b |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a 169.4 b |
||||||||
QCISD(T) | 0.0 a 174.1 b |
|||||||||
QCISD(T)=FULL | 0.0 a 176.1 b |
|||||||||
Coupled Cluster | CCD | 0.0 a 164.4 b |
||||||||
CCSD | 0.0 a 166.9 b |
|||||||||
CCSD=FULL | 0.0 a 168.9 b |
|||||||||
CCSD(T) | 0.0 a 173.2 b |
|||||||||
CCSD(T)=FULL | 0.0 a 175.2 b |