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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 | NH2CH2CN | 540614 | Aminoacetonitrile | ![]() |
|
| b | NH2CCNH2 | 4403547 | Diaminoacetylene | ![]() |
| semi-empirical | AM1 | 541.5 b |
|---|---|---|
| PM3 | 574.6 b |
|
| PM6 | 543.0 b |
|
| composite | G1 | NC NC |
| G2MP2 | NC NC |
|
| G2 | NC NC |
|
| G3 | NC NC |
|
| G3B3 | NC 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 | aug-cc-pVDZ | aug-cc-pVTZ | 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 |
|
| ROHF | 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 |
||
| 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 |
|||
| 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 |
|||
| 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 |
|||
| B3LYPultrafine | NC NC |
NC NC |
NC 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 |
|||
| 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 |
|||
| 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 |
|||
| 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 |
|||
| PBEPBEultrafine | NC NC |
NC NC |
NC 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 |
|||
| 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 |
|||
| 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 |
|||
| 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 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 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 | aug-cc-pVDZ | aug-cc-pVTZ | 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 |
||
| 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 |
|||
| MP3 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||||||||||
| MP3=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 |
||||
| MP4 | 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 |
|||||||||||
| B2PLYP | NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||
| B2PLYP=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 |
|||
| Configuration interaction | CID | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||
| CISD | 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 | aug-cc-pVDZ | aug-cc-pVTZ | 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 |
|||
| QCISD(T) | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||
| QCISD(T)=FULL | 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 |
|||
| CCSD | 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 |
||||||||||||
| CCSD(T) | 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 |
|||||||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -85304.9 a -84963.7 b |
-85535.9 a | -85329.9 a -85018.5 b |
-85575.6 a | NC NC |
NC NC |
NC NC |
||
| density functional | B3LYP | -87597.6 a -87287.3 b |
-87747.3 a | -87625.7 a -87335.8 b |
-87789.2 a | NC NC |
NC NC |
NC NC |
||
| PBEPBE | NC NC |
|||||||||
| wB97X-D | -87613.6 a -87297.7 b |
-87767.9 a | -87642.1 a -87349.5 b |
-87810.1 a | NC NC |
NC NC |
||||
| Moller Plesset perturbation | MP2 | -86274.9 a | -86979.4 a | -86403.1 a | -87107.3 a | NC NC |
NC NC |
NC NC |