Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C2H2 | 74862 | Acetylene | 0.0 | |
b | CCH2 | 2143693 | vinylidene |
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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 167.6 b |
0.0 a 151.7 b |
0.0 a 151.7 b |
0.0 a 141.9 b |
0.0 a 134.2 b |
0.0 a 134.1 b |
0.0 a 131.9 b |
0.0 a 134.6 b |
0.0 a 138.4 b |
0.0 a 138.1 b |
0.0 a 139.0 b |
0.0 a 129.0 b |
0.0 a 139.0 b |
0.0 a 139.4 b |
0.0 a 126.5 b |
0.0 a 138.3 b |
0.0 a 139.0 b |
0.0 a 139.0 b |
0.0 a 138.4 b |
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density functional | BLYP | 0.0 a 195.2 b |
0.0 a 184.1 b |
0.0 a 184.1 b |
0.0 a 179.9 b |
0.0 a 167.5 b |
0.0 a 167.9 b |
0.0 a 163.1 b |
0.0 a 171.8 b |
0.0 a 175.2 b |
0.0 a 173.4 b |
0.0 a 165.3 b |
0.0 a 175.0 b |
0.0 a 175.0 b |
|||||||||
B1B95 | 0.0 a 205.4 b |
0.0 a 185.7 b |
0.0 a 185.7 b |
0.0 a 181.2 b |
0.0 a 168.7 b |
0.0 a 159.4 b |
0.0 a 164.5 b |
0.0 a 169.6 b |
0.0 a 172.8 b |
0.0 a 165.5 b |
0.0 a 173.2 b |
0.0 a 173.2 b |
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B3LYP | 0.0 a 196.0 b |
0.0 a 183.2 b |
0.0 a 183.2 b |
0.0 a 178.0 b |
0.0 a 165.6 b |
0.0 a 166.0 b |
0.0 a 162.0 b |
0.0 a 169.6 b |
0.0 a 173.1 b |
0.0 a 171.6 b |
0.0 a 173.1 b |
0.0 a 163.2 b |
0.0 a 173.1 b |
0.0 a 173.5 b |
0.0 a 160.3 b |
0.0 a 172.1 b |
0.0 a 172.7 b |
0.0 a 173.1 b |
|||||
B3LYPultrafine | 0.0 a 165.6 b |
0.0 a 162.0 b |
0.0 a 173.1 b |
||||||||||||||||||||
B3PW91 | 0.0 a 203.1 b |
0.0 a 186.3 b |
0.0 a 186.3 b |
0.0 a 181.9 b |
0.0 a 169.7 b |
0.0 a 170.1 b |
0.0 a 166.3 b |
0.0 a 172.6 b |
0.0 a 175.9 b |
0.0 a 175.4 b |
0.0 a 167.2 b |
0.0 a 176.2 b |
0.0 a 176.2 b |
||||||||||
mPW1PW91 | 0.0 a 202.8 b |
0.0 a 185.6 b |
0.0 a 185.6 b |
0.0 a 181.2 b |
0.0 a 169.2 b |
0.0 a 169.6 b |
0.0 a 165.8 b |
0.0 a 171.6 b |
0.0 a 175.0 b |
0.0 a 174.8 b |
0.0 a 166.5 b |
0.0 a 175.3 b |
0.0 a 173.4 b |
||||||||||
M06-2X | 0.0 a 195.8 b |
||||||||||||||||||||||
PBEPBE | 0.0 a 209.2 b |
0.0 a 190.6 b |
0.0 a 190.6 b |
0.0 a 187.7 b |
0.0 a 175.0 b |
0.0 a 175.4 b |
0.0 a 170.4 b |
0.0 a 177.4 b |
0.0 a 180.5 b |
0.0 a 179.8 b |
0.0 a 172.5 b |
0.0 a 180.6 b |
0.0 a 179.4 b |
0.0 a 180.6 b |
|||||||||
PBEPBEultrafine | 0.0 a 175.0 b |
||||||||||||||||||||||
TPSSh | 0.0 a 166.6 b |
0.0 a 163.8 b |
0.0 a 173.4 b |
0.0 a 173.6 b |
|||||||||||||||||||
wB97X-D | 0.0 a 184.0 b |
0.0 a 164.9 b |
0.0 a 161.4 b |
0.0 a 171.5 b |
0.0 a 171.7 b |
0.0 a 156.8 b |
0.0 a 171.4 b |
0.0 a 170.4 b |
|||||||||||||||
B97D3 | 0.0 a 178.0 b |
0.0 a 164.2 b |
0.0 a 160.4 b |
0.0 a 169.5 b |
0.0 a 170.0 b |
0.0 a 170.4 b |
0.0 a 170.5 b |
0.0 a 169.5 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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 278.8 b |
0.0 a 233.4 b |
0.0 a 233.4 b |
0.0 a 227.0 b |
0.0 a 209.1 b |
0.0 a 206.3 b |
0.0 a 207.8 b |
0.0 a 208.4 b |
0.0 a 215.5 b |
0.0 a 210.3 b |
0.0 a 199.7 b |
0.0 a 209.9 b |
0.0 a 196.3 b |
0.0 a 208.7 b |
0.0 a 209.9 b |
0.0 a 199.8 b |
0.0 a 209.9 b |
|||||
MP2=FULL | 0.0 a 278.8 b |
0.0 a 233.5 b |
0.0 a 233.5 b |
0.0 a 227.1 b |
0.0 a 210.4 b |
0.0 a 207.7 b |
0.0 a 201.0 b |
0.0 a 208.7 b |
0.0 a 209.6 b |
0.0 a 217.3 b |
0.0 a 200.6 b |
0.0 a 215.4 b |
0.0 a 197.3 b |
0.0 a 212.3 b |
0.0 a 215.4 b |
0.0 a 200.3 b |
0.0 a 211.2 b |
||||||
MP3=FULL | 0.0 a 176.6 b |
0.0 a 167.9 b |
|||||||||||||||||||||
MP4 | 0.0 a 210.5 b |
0.0 a 185.0 b |
|||||||||||||||||||||
Configuration interaction | CID | 0.0 a 197.1 b |
0.0 a 197.1 b |
0.0 a 187.8 b |
0.0 a 167.7 b |
0.0 a 165.9 b |
|||||||||||||||||
CISD | 0.0 a 197.3 b |
0.0 a 187.8 b |
0.0 a 167.8 b |
0.0 a 165.8 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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 239.2 b |
0.0 a 205.2 b |
0.0 a 205.2 b |
0.0 a 196.2 b |
0.0 a 172.2 b |
0.0 a 170.6 b |
0.0 a 164.3 b |
0.0 a 169.1 b |
0.0 a 171.2 b |
0.0 a 176.7 b |
0.0 a 161.2 b |
0.0 a 171.9 b |
0.0 a 171.9 b |
|||||||||
QCISD(T) | 0.0 a 177.9 b |
0.0 a 169.5 b |
0.0 a 176.8 b |
||||||||||||||||||||
Coupled Cluster | CCD | 0.0 a 242.7 b |
0.0 a 204.8 b |
0.0 a 204.8 b |
0.0 a 196.1 b |
0.0 a 172.3 b |
0.0 a 169.9 b |
0.0 a 164.0 b |
0.0 a 169.6 b |
0.0 a 170.9 b |
0.0 a 177.2 b |
0.0 a 161.3 b |
0.0 a 172.4 b |
||||||||||
CCSD | 0.0 a 171.7 b |
0.0 a 203.9 b |
0.0 a 170.9 b |
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CCSD(T) | 0.0 a 177.9 b |
0.0 a 210.4 b |
0.0 a 176.8 b |
0.0 a 166.4 b |
0.0 a 177.9 b |
0.0 a 161.5 b |
0.0 a 176.5 b |
0.0 a 177.9 b |
0.0 a 166.6 b |
0.0 a 178.1 b |
|||||||||||||
CCSD(T)=FULL | 0.0 a 179.4 b |
0.0 a 167.5 b |
0.0 a 184.6 b |
0.0 a 162.8 b |
0.0 a 184.6 b |
0.0 a 167.5 b |
0.0 a 180.1 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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | 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 108.9 b |
0.0 a 100.5 b |
0.0 a 133.6 b |
0.0 a 129.1 b |
0.0 a 142.0 b |
0.0 a 142.5 b |
0.0 a 139.0 b |
||
density functional | B1B95 | 0.0 a 163.7 b |
0.0 a 149.1 b |
|||||||
B3LYP | 0.0 a 138.8 b |
0.0 a 126.5 b |
0.0 a 155.2 b |
0.0 a 147.5 b |
0.0 a 175.6 b |
0.0 a 175.3 b |
0.0 a 172.2 b |
|||
PBEPBE | 0.0 a 179.8 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 190.6 b |
0.0 a 174.9 b |
0.0 a 210.5 b |
0.0 a 196.1 b |
0.0 a 225.2 b |
0.0 a 225.2 b |
0.0 a 209.8 b |