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 | ||
b | C10H8 | 275514 | Azulene |
composite | CBS-Q | 0.0 a 128.9 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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 188.2 b |
0.0 a 181.2 b |
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density functional | LSDA | 0.0 a 131.7 b |
0.0 a 134.0 b |
0.0 a 130.8 b |
0.0 a 132.0 b |
||||||||||||
BLYP | 0.0 a 152.0 b |
0.0 a 136.0 b |
0.0 a 136.0 b |
0.0 a 131.1 b |
0.0 a 125.3 b |
0.0 a 125.2 b |
0.0 a 123.2 b |
0.0 a 124.0 b |
0.0 a 123.9 b |
0.0 a 123.5 b |
0.0 a 125.2 b |
0.0 a 124.0 b |
0.0 a 124.0 b |
0.0 a 123.4 b |
|||
B1B95 | 0.0 a 180.3 b |
0.0 a 168.1 b |
0.0 a 168.1 b |
0.0 a 164.0 b |
0.0 a 153.5 b |
0.0 a 185.0 b |
0.0 a 151.8 b |
0.0 a 187.5 b |
0.0 a 153.0 b |
0.0 a 150.4 b |
0.0 a 144.6 b |
0.0 a 149.9 b |
0.0 a 142.4 b |
0.0 a -6057.2 b |
0.0 a 141.8 b |
||
B3LYP | 0.0 a 171.4 b |
0.0 a 151.8 b |
0.0 a 151.8 b |
0.0 a 146.4 b |
0.0 a 139.9 b |
0.0 a 139.8 b |
0.0 a 137.4 b |
0.0 a 138.1 b |
0.0 a 138.1 b |
0.0 a 138.0 b |
0.0 a 139.4 b |
0.0 a 138.0 b |
0.0 a 138.1 b |
0.0 a 137.2 b |
0.0 a 137.4 b |
||
B3LYPultrafine | 0.0 a 151.7 b |
0.0 a 139.9 b |
0.0 a 139.8 b |
0.0 a 137.5 b |
0.0 a 138.1 b |
0.0 a 139.5 b |
0.0 a 138.0 b |
0.0 a 138.0 b |
0.0 a 137.2 b |
0.0 a 137.4 b |
|||||||
B3PW91 | 0.0 a 173.6 b |
0.0 a 153.6 b |
0.0 a 153.6 b |
0.0 a 147.6 b |
0.0 a 140.7 b |
0.0 a 140.6 b |
0.0 a 138.8 b |
0.0 a 138.9 b |
0.0 a 138.8 b |
0.0 a 138.9 b |
0.0 a 141.1 b |
0.0 a 138.4 b |
0.0 a 139.2 b |
||||
mPW1PW91 | 0.0 a 178.6 b |
0.0 a 150.0 b |
0.0 a 157.5 b |
0.0 a 151.3 b |
0.0 a 136.8 b |
0.0 a 136.6 b |
0.0 a 134.7 b |
0.0 a 135.0 b |
0.0 a 142.2 b |
0.0 a 142.5 b |
0.0 a 144.6 b |
0.0 a 134.2 b |
0.0 a 142.6 b |
0.0 a 141.5 b |
0.0 a 141.9 b |
||
M06-2X | 0.0 a 195.9 b |
0.0 a 171.3 b |
0.0 a 171.4 b |
0.0 a 165.5 b |
0.0 a 158.8 b |
0.0 a 158.6 b |
0.0 a 156.0 b |
0.0 a 156.2 b |
0.0 a 156.0 b |
0.0 a 156.2 b |
0.0 a 158.3 b |
0.0 a 156.1 b |
0.0 a 155.7 b |
0.0 a 155.2 b |
0.0 a 154.8 b |
||
PBEPBE | 0.0 a 155.8 b |
0.0 a 139.0 b |
0.0 a 139.0 b |
0.0 a 133.0 b |
0.0 a 126.7 b |
0.0 a 126.6 b |
0.0 a 124.8 b |
0.0 a 125.3 b |
0.0 a 125.2 b |
0.0 a 125.1 b |
0.0 a 127.3 b |
0.0 a 124.8 b |
0.0 a 125.5 b |
0.0 a 124.6 b |
0.0 a 124.9 b |
||
PBEPBEultrafine | 0.0 a 138.8 b |
0.0 a 126.6 b |
0.0 a 126.5 b |
0.0 a 124.8 b |
0.0 a 125.2 b |
0.0 a 127.2 b |
0.0 a 124.7 b |
0.0 a 125.4 b |
0.0 a 124.5 b |
0.0 a 124.8 b |
|||||||
PBE1PBE | 0.0 a 179.2 b |
0.0 a 157.6 b |
0.0 a 157.6 b |
0.0 a 151.2 b |
0.0 a 144.1 b |
0.0 a 144.1 b |
0.0 a 142.0 b |
0.0 a 142.1 b |
0.0 a 142.0 b |
0.0 a 142.3 b |
0.0 a 144.4 b |
0.0 a 141.5 b |
0.0 a 142.2 b |
0.0 a 141.1 b |
0.0 a 141.6 b |
||
HSEh1PBE | 0.0 a 177.8 b |
0.0 a 156.3 b |
0.0 a 156.3 b |
0.0 a 150.2 b |
0.0 a 143.1 b |
0.0 a 143.0 b |
0.0 a 141.0 b |
0.0 a 141.1 b |
0.0 a 141.0 b |
0.0 a 141.3 b |
0.0 a 143.2 b |
0.0 a 140.6 b |
0.0 a 141.0 b |
0.0 a 140.1 b |
0.0 a 140.4 b |
||
TPSSh | 0.0 a 147.5 b |
0.0 a 147.5 b |
0.0 a 141.1 b |
0.0 a 134.5 b |
0.0 a 134.4 b |
0.0 a 132.6 b |
0.0 a 132.8 b |
0.0 a 132.6 b |
0.0 a 135.4 b |
0.0 a 132.2 b |
0.0 a 133.4 b |
0.0 a 132.1 b |
0.0 a 132.8 b |
||||
wB97X-D | 0.0 a 168.6 b |
0.0 a 155.4 b |
0.0 a 153.0 b |
0.0 a 152.8 b |
0.0 a 154.5 b |
0.0 a 153.0 b |
0.0 a 152.3 b |
0.0 a 151.7 b |
|||||||||
B97D3 | 0.0 a 141.1 b |
0.0 a 129.7 b |
0.0 a 127.8 b |
0.0 a 128.1 b |
0.0 a 128.4 b |
0.0 a 129.9 b |
0.0 a 128.3 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 | ||
Moller Plesset perturbation | MP2 | 0.0 a 161.9 b |
0.0 a 161.9 b |
0.0 a 152.0 b |
0.0 a 141.6 b |
0.0 a 145.5 b |
0.0 a 146.3 b |
0.0 a 145.1 b |
0.0 a 142.6 b |
0.0 a 142.5 b |
|||||||
MP2=FULL | 0.0 a 162.0 b |
0.0 a 162.0 b |
0.0 a 154.4 b |
0.0 a 145.2 b |
0.0 a 146.4 b |
0.0 a 146.2 b |
0.0 a 142.5 b |
0.0 a 144.0 b |
|||||||||
MP3 | 0.0 a 156.9 b |
||||||||||||||||
MP3=FULL | 0.0 a 157.3 b |
||||||||||||||||
MP4 | 0.0 a 157.7 b |
0.0 a 149.1 b |
|||||||||||||||
B2PLYP | 0.0 a 181.1 b |
0.0 a 156.2 b |
0.0 a 156.2 b |
0.0 a 151.0 b |
0.0 a 144.5 b |
0.0 a 144.4 b |
0.0 a 142.9 b |
0.0 a 141.9 b |
0.0 a 141.7 b |
0.0 a 141.0 b |
0.0 a 141.0 b |
0.0 a 140.6 b |
0.0 a 139.4 b |
||||
B2PLYP=FULL | 0.0 a 181.1 b |
0.0 a 156.2 b |
0.0 a 156.2 b |
0.0 a 151.0 b |
0.0 a 144.6 b |
0.0 a 144.5 b |
0.0 a 142.9 b |
0.0 a 142.0 b |
0.0 a 141.8 b |
0.0 a 140.9 b |
0.0 a 141.0 b |
0.0 a 140.9 b |
0.0 a 139.7 b |
||||
Configuration interaction | CID | 0.0 a 180.0 b |
0.0 a 175.4 b |
||||||||||||||
CISD | 0.0 a 179.5 b |
0.0 a 174.9 b |
0.0 a 171.0 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 | ||
Quadratic configuration interaction | QCISD | 0.0 a 156.1 b |
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Coupled Cluster | CCD | 0.0 a 160.4 b |
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CCSD | 0.0 a 157.2 b |
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CCSD=FULL | 0.0 a 162.6 b |
0.0 a 157.4 b |
|||||||||||||||
CCSD(T) | 0.0 a 154.1 b |
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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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 181.3 b |
0.0 a 182.9 b |
0.0 a 182.9 b |
0.0 a 178.6 b |
|||||
density functional | B3LYP | 0.0 a 139.5 b |
0.0 a 134.7 b |
0.0 a 139.8 b |
0.0 a 135.5 b |
0.0 a 141.3 b |
0.0 a 141.3 b |
0.0 a 137.8 b |
||
PBEPBE | 0.0 a 125.5 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 149.8 b |
0.0 a 150.5 b |
0.0 a 150.5 b |