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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 |