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 | H2CONH2+ | 9000770 | protonated formamide | ||
b | NH3CHO+ | 9000924 | Formamide, N-Protonated | ||
c | NH2CHOH+ | 50785803 | Formamide, O-protonated |
composite | CBS-Q | 0.0 a 0.0 c |
---|
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 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
|
density functional | BLYP | 0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
||||||
B1B95 | 0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
||||||
B3LYP | 0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
|||
B3LYPultrafine | 0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
|||||||||||||||
B3PW91 | 0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
|||||||
mPW1PW91 | 0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
|||||
M06-2X | 0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
|||||
PBEPBE | 0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
|||||
PBEPBEultrafine | 0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
|||||||||||||||
PBE1PBE | 0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
|||||
HSEh1PBE | 0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
||||||
TPSSh | 0.0 a -0.0 c |
|||||||||||||||||||
wB97X-D | 0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -9.4 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
||||||||||||
B97D3 | 0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
||||||||||||
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 -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
||
MP2=FULL | 0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
|||
MP3 | 0.0 a -0.0 c |
0.0 a -0.0 c |
||||||||||||||||||
MP4 | 0.0 a 0.0 c |
0.0 a 0.1 c |
0.0 a 0.0 c |
0.0 a 0.1 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.1 c |
0.0 a 0.1 c |
||||||||||||
MP4=FULL | 0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.1 c |
|||||||||||||
Configuration interaction | CID | 0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
|||||||||||||||
CISD | 0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
|||||||||||||||
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 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
|||||
QCISD(T) | 0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.1 c |
||||||||||||||
Coupled Cluster | CCD | 0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
||||||
CCSD | 0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
||||||||||||||
CCSD=FULL | 0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
|||||||||||||||
CCSD(T) | 0.0 a -0.0 c |
0.0 a 0.1 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.3 c |
0.0 a -0.0 c |
0.0 a 0.1 c |
|||||||||||||
CCSD(T)=FULL | 0.0 a -0.0 c |
0.0 a -0.1 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
||||||||||||||
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 -0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
0.0 a 0.0 c |
||
density functional | B3LYP | 0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
||
PBEPBE | 0.0 a 0.0 c |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a 0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |
0.0 a -0.0 c |