Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | NOH | 35337598 | Hydroxyimidogen | ||
b | HNO | 14332286 | Nitrosyl hydride | 0.0 |
semi-empirical | AM1 | 0.0 b |
---|---|---|
PM3 | 0.0 b |
|
PM6 | 0.0 b |
|
MNDOd | 0.0 b |
|
composite | G1 | 114.8 a 0.0 b |
G2MP2 | 114.1 a 0.0 b |
|
G2 | 112.7 a 0.0 b |
|
G3 | 100.3 a 0.0 b |
|
G3B3 | 104.5 a 0.0 b |
|
G3MP2 | 0.0 b |
|
G4 | 109.0 a 0.0 b |
|
CBS-Q | 105.6 a 0.0 b |
|
molecular mechanics | MM3 | 0.0 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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
0.0 b |
0.0 b |
a | |
ROHF | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||||||
density functional | LSDA | 84.1 a 0.0 b |
79.8 a 0.0 b |
79.8 a 0.0 b |
92.8 a 0.0 b |
123.0 a 0.0 b |
116.2 a 0.0 b |
115.0 a 0.0 b |
128.6 a 0.0 b |
118.3 a 0.0 b |
119.0 a 0.0 b |
NC | 118.0 a 0.0 b |
118.1 a 0.0 b |
116.3 a 0.0 b |
NC | 0.0 b |
||||||
BLYP | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
|||||||
B1B95 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
|||||||
B3LYP | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
0.0 b |
0.0 b |
|||
B3LYPultrafine | a | a | a | a | a | a | a | a | a | a | |||||||||||||
B3PW91 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
|||||||
mPW1PW91 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
|||||||
M06-2X | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||||||
PBEPBE | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
|||||||
PBEPBEultrafine | a | a | a | a | a | a | a | a | a | a | |||||||||||||
PBE1PBE | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||||||
HSEh1PBE | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||||||
TPSSh | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||||
wB97X-D | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||||
B97D3 | a | ||||||||||||||||||||||
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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
0.0 b |
0.0 b |
||
MP2=FULL | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
0.0 b |
0.0 b |
|||
ROMP2 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||||||||
MP3 | a | a | NC | NC | NC | ||||||||||||||||||
MP3=FULL | NC | NC | NC | 86.9 a 0.0 b |
NC | 80.8 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | |||||||||
MP4 | NC | a | NC | NC | NC | 114.7 a 0.0 b |
NC | NC | |||||||||||||||
MP4=FULL | NC | NC | NC | NC | NC | NC | NC | ||||||||||||||||
B2PLYP | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||||||
B2PLYP=FULL | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||||||
Configuration interaction | CID | a | a | a | a | a | |||||||||||||||||
CISD | a | a | a | a | a | ||||||||||||||||||
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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | a | a | a | 86.6 a 0.0 b |
a | a | a | a | a | a | a | 86.6 a 0.0 b |
a | a | 0.0 b |
|||||||
QCISD(T) | a | a | a | a | a | a | a | ||||||||||||||||
QCISD(T)=FULL | a | a | a | a | a | a | a | a | |||||||||||||||
QCISD(TQ) | NC | NC | NC | NC | NC | NC | NC | ||||||||||||||||
QCISD(TQ)=FULL | NC | NC | NC | NC | NC | NC | NC | ||||||||||||||||
Coupled Cluster | CCD | a | a | a | 90.3 a 0.0 b |
a | a | a | a | a | a | a | a | a | a | ||||||||
CCSD | a | a | a | a | a | a | a | a | a | ||||||||||||||
CCSD=FULL | a | a | a | a | a | a | a | a | a | ||||||||||||||
CCSD(T) | a | a | a | a | a | a | a | a | a | a | 0.0 b |
||||||||||||
CCSD(T)=FULL | a | a | a | a | a | a | a | a | 0.0 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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | a | a | a | a | a | a | a | ||
density functional | B1B95 | 0.0 b |
0.0 b |
|||||||
B3LYP | a | a | a | a | a | a | a | |||
PBEPBE | a | |||||||||
wB97X-D | a | a | a | a | a | a | ||||
Moller Plesset perturbation | MP2 | a | a | a | a | a | a | a |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 b |
|||||
MP2FC// B3LYP/6-31G* | 0.0 b |
||||||
MP2FC// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
MP4// HF/6-31G* | 0.0 b |
||||||
MP4// B3LYP/6-31G* | 0.0 b |
||||||
MP4// MP2/6-31G* | 0.0 b |
0.0 b |
|||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
CCSD(T)// HF/6-31G* | 0.0 b |
||||||
CCSD// B3LYP/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
CCSD(T)// B3LYP/6-31G* | 0.0 b |
||||||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b |
0.0 b |
|||||
CCSD// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
CCSD(T)// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |