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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 | C10H8 | 91203 | naphthalene | 0.0 | ![]() |
| b | C10H8 | 275514 | Azulene | 157.4 | ![]() |
| semi-empirical | AM1 | 335.2 b |
|---|---|---|
| PM3 | 0.0 a 170.1 b |
|
| PM6 | 312.0 b |
|
| MNDOd | 0.0 a | |
| composite | G1 | 0.0 a 545.7 b |
| G2MP2 | 0.0 a 543.1 b |
|
| G2 | 0.0 a 543.5 b |
|
| G3 | 0.0 a 545.6 b |
|
| G3B3 | 0.0 a 145.1 b |
|
| G3MP2 | 0.0 a | |
| G4 | 0.0 a 145.2 b |
|
| CBS-Q | 0.0 a 129.4 b |
|
| Group additivity | gaw | 0.0 a |
| molecular mechanics | MM3 | 0.0 a |
| 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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a | 0.0 a | 0.0 a | 0.0 a 191.0 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 580.1 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |
| density functional | LSDA | NC |
NC |
NC |
NC |
0.0 a 132.6 b |
NC |
NC |
0.0 a 134.6 b |
NC |
NC |
0.0 a 131.8 b |
0.0 a 132.9 b |
|||||
| BLYP | 0.0 a 152.9 b |
0.0 a 137.1 b |
0.0 a 137.1 b |
0.0 a 131.9 b |
0.0 a 126.1 b |
0.0 a 126.0 b |
0.0 a 124.0 b |
0.0 a 124.8 b |
0.0 a 124.7 b |
0.0 a 124.2 b |
0.0 a 125.9 b |
0.0 a 124.8 b |
0.0 a 124.8 b |
0.0 a | 0.0 a 124.2 b |
|||
| B1B95 | 0.0 a 181.2 b |
0.0 a 169.1 b |
0.0 a 169.1 b |
0.0 a 164.8 b |
0.0 a 154.2 b |
0.0 a 185.7 b |
0.0 a 152.6 b |
0.0 a 188.3 b |
0.0 a 153.7 b |
0.0 a 151.1 b |
0.0 a 145.4 b |
0.0 a 150.7 b |
0.0 a 143.3 b |
0.0 a -6056.4 b |
0.0 a 142.6 b |
0.0 a | ||
| B3LYP | 0.0 a 172.4 b |
0.0 a 152.8 b |
0.0 a 152.8 b |
0.0 a 147.3 b |
0.0 a 140.7 b |
0.0 a 140.6 b |
0.0 a 138.2 b |
0.0 a 139.0 b |
0.0 a 138.9 b |
0.0 a 138.8 b |
0.0 a | 0.0 a 522.3 b |
0.0 a 138.8 b |
0.0 a 138.9 b |
0.0 a 138.2 b |
0.0 a 138.2 b |
0.0 a | |
| B3LYPultrafine | 0.0 a 152.7 b |
0.0 a 140.6 b |
0.0 a 140.6 b |
0.0 a 138.4 b |
0.0 a 138.9 b |
0.0 a 140.3 b |
0.0 a 138.8 b |
0.0 a 138.8 b |
0.0 a 138.2 b |
0.0 a 138.2 b |
||||||||
| B3PW91 | 0.0 a 174.6 b |
0.0 a 154.6 b |
0.0 a 154.6 b |
0.0 a 148.4 b |
0.0 a 141.5 b |
0.0 a 141.4 b |
0.0 a 139.6 b |
0.0 a 139.7 b |
0.0 a 139.7 b |
0.0 a 139.7 b |
0.0 a 141.9 b |
0.0 a 139.2 b |
0.0 a 140.0 b |
0.0 a | 0.0 a | |||
| mPW1PW91 | 0.0 a 179.6 b |
0.0 a 151.1 b |
0.0 a 158.5 b |
0.0 a 152.1 b |
0.0 a 137.6 b |
0.0 a 137.5 b |
0.0 a 135.5 b |
0.0 a 135.9 b |
0.0 a 143.1 b |
0.0 a 143.2 b |
0.0 a 145.4 b |
0.0 a 135.1 b |
0.0 a 143.4 b |
0.0 a 142.4 b |
0.0 a 142.7 b |
0.0 a | ||
| M06-2X | 0.0 a 197.6 b |
0.0 a 172.4 b |
0.0 a 561.4 b |
0.0 a 166.4 b |
0.0 a 159.7 b |
0.0 a 159.5 b |
0.0 a 157.0 b |
0.0 a 157.2 b |
0.0 a 157.0 b |
0.0 a 157.1 b |
0.0 a 159.3 b |
0.0 a 157.0 b |
0.0 a 156.7 b |
0.0 a 156.1 b |
0.0 a 155.8 b |
|||
| PBEPBE | 0.0 a 156.7 b |
0.0 a 140.0 b |
0.0 a 140.0 b |
0.0 a 133.8 b |
0.0 a 127.5 b |
0.0 a 127.3 b |
0.0 a 125.6 b |
0.0 a 126.1 b |
0.0 a 126.0 b |
0.0 a 125.8 b |
0.0 a | 0.0 a 128.0 b |
0.0 a 125.6 b |
0.0 a 126.3 b |
0.0 a 125.5 b |
0.0 a 125.7 b |
0.0 a | |
| PBEPBEultrafine | 0.0 a 139.8 b |
0.0 a 127.4 b |
0.0 a 127.3 b |
0.0 a 125.6 b |
0.0 a 126.0 b |
0.0 a 127.9 b |
0.0 a 125.5 b |
0.0 a 126.2 b |
0.0 a 125.4 b |
0.0 a 125.6 b |
||||||||
| PBE1PBE | 0.0 a 180.2 b |
0.0 a 158.6 b |
0.0 a 158.6 b |
0.0 a 152.1 b |
0.0 a 144.9 b |
0.0 a 144.9 b |
0.0 a 142.8 b |
0.0 a 142.9 b |
0.0 a 142.8 b |
0.0 a 143.1 b |
0.0 a 145.1 b |
0.0 a 142.3 b |
0.0 a 143.1 b |
0.0 a 142.0 b |
0.0 a 142.4 b |
|||
| HSEh1PBE | 0.0 a 178.8 b |
0.0 a 157.3 b |
0.0 a 157.3 b |
0.0 a 151.1 b |
0.0 a 144.0 b |
0.0 a 143.8 b |
0.0 a 141.8 b |
0.0 a 141.9 b |
0.0 a 141.8 b |
0.0 a 142.1 b |
0.0 a 144.0 b |
0.0 a 141.5 b |
0.0 a 141.8 b |
0.0 a 141.1 b |
0.0 a 141.2 b |
|||
| TPSSh | 0.0 a | 0.0 a 148.5 b |
0.0 a 148.5 b |
0.0 a 141.9 b |
0.0 a 135.3 b |
0.0 a 135.2 b |
0.0 a 133.4 b |
0.0 a 133.6 b |
0.0 a | 0.0 a 133.4 b |
0.0 a 136.1 b |
0.0 a 133.0 b |
0.0 a 134.2 b |
0.0 a 133.0 b |
0.0 a 133.6 b |
|||
| wB97X-D | 0.0 a | 0.0 a | 0.0 a 560.0 b |
0.0 a | 0.0 a 544.0 b |
0.0 a | 0.0 a 540.0 b |
0.0 a | 0.0 a 538.4 b |
0.0 a | 0.0 a 540.3 b |
0.0 a 540.0 b |
0.0 a 538.3 b |
0.0 a | 0.0 a 537.4 b |
|||
| B97D3 | 0.0 a 519.8 b |
0.0 a 507.0 b |
0.0 a 503.9 b |
0.0 a 503.3 b |
0.0 a 503.4 b |
0.0 a 504.9 b |
0.0 a 504.0 b |
0.0 a | ||||||||||
| 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 | ||
| Moller Plesset perturbation | MP2 | 0.0 a | 0.0 a 162.5 b |
0.0 a 162.6 b |
b |
0.0 a -272.0 b |
b |
b |
0.0 a -284.1 b |
0.0 a 146.0 b |
0.0 a 146.8 b |
0.0 a 145.9 b |
0.0 a 143.3 b |
0.0 a 143.3 b |
0.0 a | |||
| MP2=FULL | 0.0 a | 0.0 a 162.6 b |
0.0 a 162.6 b |
b |
0.0 a 153.6 b |
b |
b |
b |
0.0 a 145.7 b |
0.0 a 146.9 b |
0.0 a 146.9 b |
0.0 a 143.2 b |
0.0 a 144.5 b |
|||||
| MP3 | 0.0 a | 0.0 a | 0.0 a 159.4 b |
|||||||||||||||
| MP3=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | b |
0.0 a | 0.0 a 159.5 b |
|||||||||||
| MP4 | 0.0 a 158.5 b |
0.0 a 148.9 b |
NC |
|||||||||||||||
| MP4=FULL | NC |
NC |
||||||||||||||||
| B2PLYP | 0.0 a 182.4 b |
0.0 a 157.1 b |
0.0 a 157.1 b |
0.0 a 151.7 b |
0.0 a 145.2 b |
0.0 a 145.0 b |
0.0 a 143.2 b |
0.0 a 142.6 b |
0.0 a 142.4 b |
0.0 a 141.6 b |
0.0 a 141.7 b |
0.0 a 141.5 b |
b |
0.0 a 140.2 b |
||||
| B2PLYP=FULL | 0.0 a 182.4 b |
0.0 a 157.2 b |
0.0 a 157.1 b |
0.0 a 151.7 b |
0.0 a 145.3 b |
0.0 a 145.2 b |
0.0 a 143.3 b |
0.0 a 142.7 b |
0.0 a 142.5 b |
0.0 a 141.6 b |
0.0 a 141.8 b |
0.0 a 141.8 b |
b |
0.0 a | ||||
| Configuration interaction | CID | 0.0 a | 0.0 a | 0.0 a 181.7 b |
0.0 a 177.2 b |
0.0 a | ||||||||||||
| CISD | 0.0 a | 0.0 a | 0.0 a 181.1 b |
0.0 a 176.8 b |
0.0 a 173.0 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 | ||
| Quadratic configuration interaction | QCISD | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 158.1 b |
||||||||||
| QCISD(T) | 0.0 a | 0.0 a | ||||||||||||||||
| Coupled Cluster | CCD | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | b |
b |
0.0 a 162.1 b |
|||||||||
| CCSD | 0.0 a | 0.0 a | 0.0 a 159.1 b |
|||||||||||||||
| CCSD=FULL | 0.0 a 164.9 b |
0.0 a 159.3 b |
||||||||||||||||
| CCSD(T) | 0.0 a 154.1 b |
0.0 a | ||||||||||||||||
| 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a 183.0 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 185.3 b |
0.0 a 185.4 b |
0.0 a 578.4 b |
||
| density functional | B1B95 | 0.0 a | 0.0 a | |||||||
| B3LYP | 0.0 a 140.3 b |
0.0 a 135.5 b |
0.0 a 140.6 b |
0.0 a 136.2 b |
0.0 a 142.1 b |
0.0 a 142.1 b |
0.0 a 521.5 b |
|||
| PBEPBE | 0.0 a 498.9 b |
|||||||||
| wB97X-D | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||
| Moller Plesset perturbation | MP2 | 0.0 a 149.8 b |
NC |
0.0 a 151.6 b |
0.0 a 151.5 b |
b |
| aug-cc-pVDZ | ||
|---|---|---|
| Moller Plesset perturbation | MP2FC// MP2FC/6-31G* | 0.0 a |