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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 | C7H8 | 544252 | cycloheptatriene | ![]() |
|
| b | C6H5CH3 | 108883 | toluene | 0.0 | ![]() |
| c | C7H8 | 121460 | Norbornadiene | 190.0 | ![]() |
| d | C7H8 | 278068 | Quadricyclane | 286.0 | ![]() |
| semi-empirical | AM1 | 0.0 b |
|---|---|---|
| PM3 | 0.0 b 525.8 c |
|
| PM6 | 0.0 b |
|
| MNDOd | 0.0 b |
|
| composite | G1 | 0.0 b 195.8 c |
| G2MP2 | 0.0 b 188.4 c |
|
| G2 | 0.0 b 145.3 c |
|
| G3 | 0.0 b 150.9 c -71.9 d |
|
| G3B3 | 0.0 b 146.6 c |
|
| G3MP2 | 0.0 b 193.8 c |
|
| G4 | 0.0 b 189.6 c |
|
| CBS-Q | NC NC |
|
| molecular mechanics | MM3 | 0.0 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 b 143.9 c |
NC |
NC |
0.0 b 262.2 c |
0.0 b 231.0 c |
0.0 b 231.3 c |
0.0 b 233.6 c |
NC |
0.0 b 228.7 c |
0.0 b 229.0 c |
0.0 b |
0.0 b 233.1 c |
0.0 b 230.2 c |
0.0 b 233.9 c |
NC |
0.0 b 234.1 c |
0.0 b |
0.0 b 234.2 c |
| density functional | LSDA | NC |
|||||||||||||||||
| BLYP | NC |
0.0 b 201.8 c |
0.0 b 201.8 c |
0.0 b 255.1 c |
0.0 b 239.2 c |
0.0 b 238.2 c |
0.0 b 238.3 c |
0.0 b 238.2 c |
c |
0.0 b 236.5 c |
NC |
0.0 b 243.5 c |
0.0 b |
0.0 b |
|||||
| B1B95 | 0.0 b 148.0 c |
0.0 b 159.5 c |
0.0 b 159.5 c |
0.0 b 216.5 c |
0.0 b 193.6 c |
0.0 b 198.8 c |
0.0 b 198.8 c |
0.0 b 195.4 c |
0.0 b 195.1 c |
0.0 b 195.7 c |
0.0 b 193.9 c |
0.0 b 192.0 c |
0.0 b 194.5 c |
0.0 b |
0.0 b |
||||
| B3LYP | 0.0 b 166.8 c |
0.0 b 196.8 c |
0.0 b 196.8 c |
0.0 b 251.3 c |
0.0 b 232.9 c |
0.0 b 232.2 c |
0.0 b 232.6 c |
0.0 b 231.8 c |
0.0 b 231.2 c |
0.0 b 231.4 c |
0.0 b |
0.0 b 236.1 c |
0.0 b 227.3 c |
0.0 b 237.5 c |
NC |
0.0 b 237.3 c |
0.0 b |
||
| B3LYPultrafine | 0.0 b |
0.0 b 237.3 c |
|||||||||||||||||
| B3PW91 | NC |
0.0 b 173.5 c |
0.0 b 173.5 c |
0.0 b 230.6 c |
0.0 b 212.3 c |
0.0 b 211.8 c |
0.0 b 211.6 c |
0.0 b 209.6 c |
0.0 b 209.3 c |
0.0 b 210.7 c |
NC |
0.0 b 214.8 c |
0.0 b |
0.0 b |
|||||
| mPW1PW91 | 0.0 b 152.1 c |
0.0 b 162.5 c |
0.0 b 168.3 c |
0.0 b 226.3 c |
0.0 b 201.7 c |
0.0 b 201.3 c |
0.0 b 201.3 c |
0.0 b 199.2 c |
0.0 b 204.6 c |
0.0 b 205.9 c |
0.0 b 196.6 c |
0.0 b 204.5 c |
0.0 b |
0.0 b |
|||||
| M06-2X | c |
c |
|||||||||||||||||
| PBEPBE | NC |
0.0 b 168.4 c |
0.0 b 168.4 c |
0.0 b 226.6 c |
0.0 b 210.4 c |
0.0 b 209.6 c |
0.0 b 209.0 c |
0.0 b 207.0 c |
0.0 b 206.5 c |
0.0 b 207.3 c |
NC |
0.0 b 211.4 c |
0.0 b |
||||||
| PBEPBEultrafine | 0.0 b 210.3 c |
||||||||||||||||||
| PBE1PBE | 0.0 b 203.8 c |
||||||||||||||||||
| HSEh1PBE | 0.0 b 169.9 c |
0.0 b 208.4 c |
0.0 b 207.8 c |
0.0 b 211.0 c |
|||||||||||||||
| TPSSh | 0.0 b 209.0 c |
0.0 b 208.0 c |
0.0 b 207.1 c |
0.0 b 210.9 c |
|||||||||||||||
| wB97X-D | 0.0 b 171.4 c |
0.0 b 206.3 c |
0.0 b 205.8 c |
0.0 b 203.4 c |
0.0 b 207.5 c |
0.0 b 205.8 c |
0.0 b 207.0 c |
0.0 b 206.9 c |
|||||||||||
| B97D3 | c |
c |
c |
c |
c |
c |
c |
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 |
0.0 b 177.4 c |
0.0 b 177.4 c |
0.0 b 226.4 c |
0.0 b 197.8 c |
NC |
NC |
0.0 b 188.1 c |
0.0 b 185.1 c |
0.0 b 188.1 c |
0.0 b 186.4 c |
0.0 b 190.5 c |
0.0 b 195.8 c |
0.0 b |
||||
| MP2=FULL | NC |
0.0 b 177.1 c |
0.0 b 177.1 c |
0.0 b 225.9 c |
0.0 b 196.4 c |
NC |
NC |
NC |
0.0 b 184.0 c |
NC |
NC |
c |
|||||||
| MP3 | 0.0 b 192.5 c |
||||||||||||||||||
| MP3=FULL | 0.0 b 191.2 c |
0.0 b 193.6 c |
|||||||||||||||||
| MP4 | NC |
||||||||||||||||||
| B2PLYP | 0.0 b 218.8 c |
0.0 b 221.3 c |
|||||||||||||||||
| Configuration interaction | CID | 0.0 b 179.3 c |
NC |
NC |
NC |
NC |
|||||||||||||
| CISD | 0.0 b 179.3 c |
NC |
NC |
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 | 0.0 b 161.8 c |
0.0 b 161.8 c |
0.0 b 212.8 c |
NC |
NC |
NC |
NC |
NC |
||||||||||
| QCISD(T) | NC |
||||||||||||||||||
| Coupled Cluster | CCD | 0.0 b 162.0 c |
0.0 b 162.0 c |
0.0 b 213.0 c |
0.0 b 189.5 c |
NC |
NC |
NC |
NC |
||||||||||
| CCSD(T) | 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | NC |
NC |
0.0 b 242.4 c |
0.0 b 215.1 c |
0.0 b 254.9 c |
0.0 b 254.0 c |
0.0 b 234.7 c |
||
| density functional | B1B95 | 0.0 b |
0.0 b |
|||||||
| B3LYP | NC |
NC |
NC |
NC |
NC |
NC |
0.0 b 237.3 c |
|||
| PBEPBE | 0.0 b 211.3 c |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 b 203.8 c |
0.0 b 169.5 c |
0.0 b 194.6 c |
NC |
0.0 b 212.1 c |
0.0 b 211.2 c |
0.0 b 194.7 c |
| 6-311+G(3df,2p) | aug-cc-pVDZ | ||
|---|---|---|---|
| Moller Plesset perturbation | MP2FC// MP2FC/6-31G* | 0.0 b |
0.0 b |
| MP4// MP2/6-31G* | 0.0 b |
||
| Coupled Cluster | CCSD// MP2FC/6-31G* | 0.0 b |
|
| CCSD(T)// MP2FC/6-31G* | 0.0 b |