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 | C14H10 | 85018 | Phenanthrene | 0.0 | |
b | C14H10 | 120127 | Anthracene | 18.8 |
semi-empirical | PM3 | 0.0 a 27.8 b |
---|---|---|
composite | G1 | NC |
G2MP2 | NC |
|
G2 | NC |
|
G3 | NC |
|
G3B3 | NC |
|
G3MP2 | NC |
|
G4 | 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-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC |
NC |
NC |
NC |
0.0 a 27.9 b |
NC |
NC |
NC |
NC |
NC |
NC |
||||
density functional | LSDA | NC |
||||||||||||||
BLYP | NC |
NC |
NC |
NC |
0.0 a 16.6 b |
NC |
NC |
NC |
NC |
NC |
||||||
B1B95 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
B3LYP | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
0.0 a 20.6 b |
NC |
NC |
NC |
||||
B3LYPultrafine | NC |
|||||||||||||||
B3PW91 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
mPW1PW91 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||
M06-2X | 0.0 a 27.9 b |
NC |
||||||||||||||
PBEPBE | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
PBE1PBE | NC |
|||||||||||||||
HSEh1PBE | NC |
NC |
NC |
NC |
||||||||||||
TPSSh | 0.0 a 20.6 b |
b |
0.0 a 20.8 b |
0.0 a 20.6 b |
||||||||||||
wB97X-D | 0.0 a 28.3 b |
0.0 a 26.9 b |
0.0 a 26.8 b |
0.0 a 26.7 b |
0.0 a 26.8 b |
0.0 a 26.8 b |
0.0 a 26.2 b |
b |
||||||||
B97D3 | 0.0 a 20.3 b |
0.0 a 19.1 b |
0.0 a 19.2 b |
0.0 a 19.1 b |
0.0 a 19.4 b |
0.0 a 19.7 b |
0.0 a 19.1 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 | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | NC |
NC |
NC |
NC |
|||||||||||
MP2=FULL | NC |
NC |
NC |
NC |
||||||||||||
MP3=FULL | b |
|||||||||||||||
B2PLYP | 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-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC |
NC |
NC |
NC |
NC |
NC |
0.0 a 26.5 b |
||
density functional | B3LYP | NC |
NC |
NC |
NC |
NC |
NC |
0.0 a 20.4 b |
||
PBEPBE | 0.0 a | |||||||||
Moller Plesset perturbation | MP2 | NC |
NC |
NC |
b |