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 | CH3OO | 2143580 | methylperoxy radical | ||
b | CH2OOH | 9000344 | CH2OOH radical |
semi-empirical | PM3 | 122.0 a -143.0 b |
---|---|---|
composite | G1 | NC NC |
G2MP2 | NC NC |
|
G2 | NC NC |
|
G3 | NC NC |
|
G3B3 | NC NC |
|
G3MP2 | NC | |
G4 | NC NC |
|
CBS-Q | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC | NC NC |
ROHF | NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC NC |
NC | |||||
density functional | LSDA | NC NC |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
BLYP | NC NC |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||
B1B95 | NC |
NC |
NC |
NC NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||||
B3LYP | NC NC |
NC | NC | NC | NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC | NC | NC | ||||
B3LYPultrafine | NC NC |
NC | NC | NC | ||||||||||||||||
B3PW91 | NC NC |
NC | NC | NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | |||||||
mPW1PW91 | NC NC |
NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
NC | |||||
M06-2X | NC | NC | ||||||||||||||||||
PBEPBE | NC NC |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||||
PBEPBEultrafine | NC | |||||||||||||||||||
PBE1PBE | NC | |||||||||||||||||||
HSEh1PBE | NC | NC | NC | NC | ||||||||||||||||
TPSSh | NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||||||
wB97X-D | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||
B97D3 | NC | NC NC |
NC | NC NC |
NC NC |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | NC NC |
NC | NC | NC | NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC | |||
MP2=FULL | NC NC |
NC | NC | NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
NC | |||||
ROMP2 | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||
MP3 | NC |
NC | ||||||||||||||||||
MP3=FULL | NC NC |
NC NC |
||||||||||||||||||
MP4 | NC | NC NC |
NC NC |
NC |
||||||||||||||||
B2PLYP | NC | NC | NC | NC NC |
||||||||||||||||
B2PLYP=FULL | NC | NC | NC | |||||||||||||||||
Configuration interaction | CID | NC | NC | NC | NC NC |
NC NC |
||||||||||||||
CISD | NC | NC | NC | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
NC |
||||||
QCISD(T) | NC NC |
NC |
||||||||||||||||||
Coupled Cluster | CCD | NC | NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
NC |
NC |
||||||
CCSD | NC NC |
NC |
NC |
|||||||||||||||||
CCSD(T) | NC NC |
NC |
NC |
|||||||||||||||||
CCSD(T)=FULL | 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 | cc-pVQZ | 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 |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||
density functional | B1B95 | NC | NC | |||||||
B3LYP | NC | NC NC |
NC | NC NC |
NC | NC | NC NC |
|||
PBEPBE | NC | |||||||||
Moller Plesset perturbation | MP2 | NC | NC NC |
NC | NC NC |
NC | NC | NC NC |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | NC | NC | NC | ||
MP2FC// B3LYP/6-31G* | NC | NC | NC | NC | ||
MP2FC// MP2FC/6-31G* | NC | NC | NC | |||
MP4// HF/6-31G* | NC | |||||
MP4// B3LYP/6-31G* | NC | |||||
MP4// MP2/6-31G* | NC | |||||
Coupled Cluster | CCSD// B3LYP/6-31G* | NC | ||||
CCSD(T)//B3LYP/6-31G(2df,p) | NC | NC | ||||
CCSD// MP2FC/6-31G* | NC | |||||
CCSD(T)// MP2FC/6-31G* | NC |