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 | C3H5 | 1981802 | Allyl radical | ||
b | CH3CHCH | 6067681 | 1-propenyl radical |
composite | G2 | 0.0 a 100.8 b |
---|---|---|
G3 | 0.0 a 101.4 b |
|
G3B3 | 0.0 a 96.3 b |
|
G4 | 0.0 a 95.0 b |
|
CBS-Q | 0.0 a 104.9 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 92.9 b |
0.0 a 100.5 b |
0.0 a 100.5 b |
0.0 a 107.1 b |
0.0 a 103.3 b |
0.0 a 103.8 b |
0.0 a 105.3 b |
0.0 a 102.3 b |
0.0 a 103.6 b |
0.0 a 103.2 b |
0.0 a 104.5 b |
0.0 a 103.3 b |
0.0 a 104.5 b |
0.0 a 104.5 b |
0.0 a 103.6 b |
0.0 a 104.4 b |
0.0 a 104.6 b |
0.0 a 104.4 b |
|
ROHF | 0.0 a 100.5 b |
0.0 a 100.5 b |
0.0 a 107.1 b |
0.0 a 103.3 b |
0.0 a 103.8 b |
0.0 a 104.5 b |
0.0 a 102.3 b |
0.0 a 103.6 b |
0.0 a 104.5 b |
0.0 a 103.3 b |
0.0 a 104.5 b |
0.0 a 104.5 b |
0.0 a 103.6 b |
0.0 a 104.4 b |
0.0 a 104.6 b |
|||||
density functional | LSDA | 0.0 a 110.8 b |
0.0 a 102.0 b |
0.0 a 102.0 b |
0.0 a 108.4 b |
0.0 a 104.8 b |
0.0 a 104.7 b |
0.0 a 103.4 b |
0.0 a 101.3 b |
0.0 a 102.4 b |
0.0 a 103.7 b |
0.0 a 102.6 b |
0.0 a 103.9 b |
0.0 a 103.0 b |
0.0 a 103.5 b |
0.0 a 102.7 b |
||||
BLYP | 0.0 a 103.7 b |
0.0 a 100.0 b |
0.0 a 100.0 b |
0.0 a 107.1 b |
0.0 a 103.7 b |
0.0 a 103.7 b |
0.0 a 103.0 b |
0.0 a 100.7 b |
0.0 a 101.7 b |
0.0 a 103.0 b |
0.0 a 102.4 b |
0.0 a 103.1 b |
0.0 a 102.6 b |
|||||||
B1B95 | 0.0 a 100.9 b |
0.0 a 99.1 b |
0.0 a 99.1 b |
0.0 a 106.0 b |
0.0 a 101.4 b |
0.0 a 101.4 b |
0.0 a 101.6 b |
0.0 a 99.2 b |
0.0 a 100.4 b |
0.0 a 100.7 b |
0.0 a 100.9 b |
0.0 a 101.1 b |
0.0 a 101.0 b |
0.0 a 101.3 b |
0.0 a 100.9 b |
|||||
B3LYP | 0.0 a 102.7 b |
0.0 a 101.0 b |
0.0 a 101.0 b |
0.0 a 108.1 b |
0.0 a 104.2 b |
0.0 a 104.3 b |
0.0 a 104.2 b |
0.0 a 101.8 b |
0.0 a 102.9 b |
0.0 a 103.6 b |
0.0 a 103.7 b |
0.0 a 103.8 b |
0.0 a 103.8 b |
0.0 a 103.7 b |
0.0 a 104.2 b |
0.0 a 103.7 b |
0.0 a 103.7 b |
|||
B3LYPultrafine | 0.0 a 104.2 b |
0.0 a 103.8 b |
0.0 a 103.8 b |
0.0 a 104.2 b |
0.0 a 103.7 b |
|||||||||||||||
B3PW91 | 0.0 a 102.0 b |
0.0 a 99.1 b |
0.0 a 99.1 b |
0.0 a 106.1 b |
0.0 a 102.1 b |
0.0 a 102.2 b |
0.0 a 102.1 b |
0.0 a 100.0 b |
0.0 a 101.0 b |
0.0 a 101.5 b |
0.0 a 101.5 b |
0.0 a 101.7 b |
0.0 a 101.5 b |
|||||||
mPW1PW91 | 0.0 a 102.1 b |
0.0 a 99.3 b |
0.0 a 99.3 b |
0.0 a 106.4 b |
0.0 a 102.4 b |
0.0 a 102.5 b |
0.0 a 102.5 b |
0.0 a 100.2 b |
0.0 a 101.3 b |
0.0 a 101.7 b |
0.0 a 101.8 b |
0.0 a 101.9 b |
0.0 a 101.8 b |
0.0 a 101.9 b |
0.0 a 101.6 b |
|||||
M06-2X | 0.0 a 88.5 b |
0.0 a 88.5 b |
0.0 a 88.5 b |
0.0 a 96.9 b |
0.0 a 92.7 b |
0.0 a 93.0 b |
0.0 a 94.1 b |
0.0 a 91.1 b |
0.0 a 92.6 b |
0.0 a 92.2 b |
0.0 a 93.0 b |
0.0 a 93.2 b |
0.0 a 93.9 b |
0.0 a 94.6 b |
0.0 a 93.7 b |
|||||
PBEPBE | 0.0 a 103.8 b |
0.0 a 98.1 b |
0.0 a 98.1 b |
0.0 a 105.1 b |
0.0 a 101.5 b |
0.0 a 101.5 b |
0.0 a 100.7 b |
0.0 a 98.8 b |
0.0 a 99.7 b |
0.0 a 100.8 b |
0.0 a 100.2 b |
0.0 a 100.8 b |
0.0 a 100.3 b |
0.0 a 100.6 b |
0.0 a 100.1 b |
|||||
PBEPBEultrafine | 0.0 a 101.5 b |
0.0 a 100.8 b |
0.0 a 100.2 b |
0.0 a 100.6 b |
0.0 a 100.1 b |
|||||||||||||||
PBE1PBE | 0.0 a 102.2 b |
0.0 a 99.1 b |
0.0 a 99.1 b |
0.0 a 106.2 b |
0.0 a 102.2 b |
0.0 a 122.6 b |
0.0 a 102.2 b |
0.0 a 100.0 b |
0.0 a 101.0 b |
0.0 a 101.6 b |
0.0 a 101.6 b |
0.0 a 101.7 b |
0.0 a 101.6 b |
0.0 a 101.8 b |
0.0 a 101.5 b |
|||||
HSEh1PBE | 0.0 a 102.3 b |
0.0 a 99.5 b |
0.0 a 99.5 b |
0.0 a 106.4 b |
0.0 a 102.5 b |
0.0 a 102.6 b |
0.0 a 100.3 b |
0.0 a 101.4 b |
0.0 a 101.9 b |
0.0 a 102.0 b |
0.0 a 101.9 b |
0.0 a 102.0 b |
0.0 a 102.1 b |
0.0 a 101.9 b |
||||||
wB97X-D | 0.0 a 99.6 b |
0.0 a 101.8 b |
0.0 a 102.0 b |
0.0 a 101.0 b |
0.0 a 101.3 b |
0.0 a 102.0 b |
0.0 a 101.7 b |
0.0 a 101.5 b |
||||||||||||
B97D3 | 0.0 a 101.7 b |
0.0 a 104.7 b |
0.0 a 104.6 b |
0.0 a 103.4 b |
0.0 a 104.5 b |
0.0 a 104.0 b |
0.0 a 104.6 b |
0.0 a 104.3 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 91.1 b |
0.0 a 93.9 b |
0.0 a 93.9 b |
0.0 a 101.7 b |
0.0 a 98.4 b |
0.0 a 98.8 b |
0.0 a 100.0 b |
0.0 a 95.6 b |
0.0 a 95.5 b |
0.0 a 97.3 b |
0.0 a 97.7 b |
0.0 a 97.8 b |
0.0 a 97.9 b |
0.0 a 98.1 b |
0.0 a 98.0 b |
0.0 a 97.3 b |
0.0 a 98.0 b |
||
MP2=FULL | 0.0 a 91.2 b |
0.0 a 94.1 b |
0.0 a 94.1 b |
0.0 a 101.8 b |
0.0 a 98.5 b |
0.0 a 98.9 b |
0.0 a 100.1 b |
0.0 a 95.9 b |
0.0 a 95.7 b |
0.0 a 95.8 b |
0.0 a 97.8 b |
0.0 a 98.0 b |
0.0 a 98.9 b |
0.0 a 98.2 b |
0.0 a 97.9 b |
0.0 a 97.0 b |
0.0 a 98.2 b |
|||
MP3 | 0.0 a 99.8 b |
|||||||||||||||||||
MP4 | 0.0 a 93.1 b |
0.0 a 99.1 b |
0.0 a 96.7 b |
0.0 a 98.3 b |
0.0 a 98.3 b |
0.0 a 100.8 b |
0.0 a 99.5 b |
|||||||||||||
MP4=FULL | 0.0 a 93.2 b |
0.0 a 99.7 b |
0.0 a 96.8 b |
0.0 a 98.4 b |
0.0 a 100.9 b |
|||||||||||||||
Configuration interaction | CID | 0.0 a 96.3 b |
0.0 a 96.3 b |
0.0 a 103.9 b |
0.0 a 102.2 b |
0.0 a 100.2 b |
||||||||||||||
CISD | 0.0 a 96.0 b |
0.0 a 96.0 b |
0.0 a 103.4 b |
0.0 a 102.2 b |
0.0 a 100.2 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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 89.2 b |
0.0 a 89.2 b |
0.0 a 95.8 b |
0.0 a 96.5 b |
0.0 a 97.6 b |
0.0 a 98.9 b |
0.0 a 94.5 b |
0.0 a 95.1 b |
0.0 a 97.5 b |
0.0 a 97.3 b |
0.0 a 96.5 b |
0.0 a 98.7 b |
0.0 a 96.8 b |
0.0 a 98.2 b |
|||||
QCISD(T) | 0.0 a 96.0 b |
0.0 a 95.5 b |
0.0 a 95.4 b |
0.0 a 97.7 b |
0.0 a 95.0 b |
0.0 a 96.7 b |
||||||||||||||
Coupled Cluster | CCD | 0.0 a 94.0 b |
0.0 a 94.0 b |
0.0 a 101.9 b |
0.0 a 99.9 b |
0.0 a 100.8 b |
0.0 a 101.9 b |
0.0 a 97.7 b |
0.0 a 97.9 b |
0.0 a 99.9 b |
0.0 a 99.8 b |
0.0 a 99.7 b |
0.0 a 100.6 b |
0.0 a 99.8 b |
0.0 a 100.1 b |
|||||
CCSD | 0.0 a 95.8 b |
0.0 a 96.8 b |
0.0 a 95.8 b |
0.0 a 98.1 b |
0.0 a 96.1 b |
|||||||||||||||
CCSD=FULL | 0.0 a 96.0 b |
0.0 a 96.9 b |
0.0 a 96.0 b |
0.0 a 99.7 b |
0.0 a 96.2 b |
0.0 a 97.7 b |
||||||||||||||
CCSD(T) | 0.0 a 95.0 b |
0.0 a 95.6 b |
0.0 a 95.3 b |
0.0 a 97.9 b |
0.0 a 95.0 b |
|||||||||||||||
CCSD(T)=FULL | 0.0 a 96.2 b |
0.0 a 95.7 b |
0.0 a 95.5 b |
0.0 a 98.0 b |
0.0 a 95.0 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 106.1 b |
0.0 a 102.4 b |
0.0 a 102.7 b |
0.0 a 99.8 b |
0.0 a 106.2 b |
0.0 a 106.0 b |
0.0 a 104.6 b |
||
density functional | B3LYP | 0.0 a 108.7 b |
0.0 a 104.6 b |
0.0 a 104.8 b |
0.0 a 100.5 b |
0.0 a 107.7 b |
0.0 a 107.8 b |
0.0 a 103.9 b |
||
PBEPBE | 0.0 a 100.3 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 103.8 b |
0.0 a 100.9 b |
0.0 a 100.2 b |
0.0 a 95.3 b |
0.0 a 101.8 b |
0.0 a 101.6 b |
0.0 a 97.9 b |