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 | H2CN | 9000286 | Dihydrogen cyanide radical | ||
b | CNH2 | 9000317 | Aminomethylidyne radical | ||
c | HCNH | 54980119 | methyleneazane |
semi-empirical | PM3 | 272.2 a 339.1 b 217.4 c |
---|---|---|
PM6 | 318.6 c |
|
composite | G1 | NC NC NC |
G2MP2 | NC NC NC |
|
G2 | NC NC NC |
|
G3 | NC NC NC |
|
G3B3 | NC NC NC |
|
G4 | NC NC NC |
|
CBS-Q | 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 | aug-cc-pVQZ | 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 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 |
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 |
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 |
||||
BLYP | 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 NC |
NC NC NC |
|||||||
B1B95 | 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 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 |
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 |
|||
B3LYPultrafine | NC NC NC |
NC NC NC |
NC NC NC |
NC 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 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 NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
|||||
M06-2X | 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 NC |
NC NC NC |
NC NC NC |
NC NC NC |
|||||
PBEPBE | 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 NC |
NC NC NC |
NC NC NC |
NC NC NC |
|||||
PBEPBEultrafine | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
|||||||||||||||
PBE1PBE | 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 NC |
NC NC NC |
NC NC NC |
NC NC NC |
|||||
HSEh1PBE | 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 NC |
NC NC NC |
NC NC NC |
||||||
TPSSh | 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 |
||||||||
wB97X-D | NC NC NC |
NC NC NC |
NC NC 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 |
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 | aug-cc-pVQZ | 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 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 |
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 |
|||
ROMP2 | 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 NC |
NC NC NC |
NC NC NC |
||||||
MP3 | NC NC NC |
NC NC |
||||||||||||||||||
MP3=FULL | NC |
NC |
||||||||||||||||||
MP4 | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
||||||||||||
MP4=FULL | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
|||||||||||||
Configuration interaction | CID | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
||||||||||||||
CISD | NC NC NC |
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 | aug-cc-pVQZ | 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 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 |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
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 NC |
NC 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 NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
||||||||||||
CCSD=FULL | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
||||||||||||
CCSD(T) | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
||||||||||||
CCSD(T)=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 |
||||||||||||
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 | -42583.4 a -42456.0 b -42410.2 c |
-42686.6 a -42544.5 b -42527.8 c |
-42595.4 a -42467.0 b -42421.9 c |
-42702.0 a -42559.6 b -42545.6 c |
NC NC NC |
NC NC NC |
NC NC NC |
||
density functional | B3LYP | -43656.3 a -43546.5 b -43542.5 c |
-43729.7 a -43604.4 b -43620.9 c |
-43672.2 a -43560.2 b -43555.3 c |
-43749.8 a -43622.5 b -43640.9 c |
NC NC NC |
NC NC NC |
NC NC NC |
||
PBEPBE | NC NC NC |
|||||||||
Moller Plesset perturbation | MP2 | -42917.9 a -42842.7 b -42817.2 c |
-43271.1 a -43172.9 b -43179.0 c |
-42979.8 a -42901.7 b -42881.2 c |
-43335.2 a -43233.0 b -43244.7 c |
NC NC NC |
NC NC NC |
NC NC NC |