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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 | H2NCHCHNH2 | 4013438 | diaminoethylene | ![]() |
|
| b | CH3NNCH3 | 4143413 | (E)-1,2-Dimethyldiazene | ![]() |
|
| c | CH3NNCH3 | 4143424 | (Z)-1,2-Dimethyldiazene | ![]() |
| semi-empirical | AM1 | 267.5 a 348.2 c |
|---|---|---|
| PM3 | 277.3 a 327.6 b 336.5 c |
|
| PM6 | 263.6 a 318.7 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 | 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 |
|
| 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 |
||
| 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 |
|||||
| 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 |
|||
| 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 |
|||
| B3LYPultrafine | 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 |
|||||
| 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 |
|||
| 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 |
|||
| PBEPBE | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||
| PBEPBEultrafine | 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 |
||||
| TPSSh | 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 |
||||||||||
| B97D3 | 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 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 |
|||
| MP3 | NC |
NC |
||||||||||||||||
| MP3=FULL | NC |
NC |
||||||||||||||||
| MP4 | 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 |
|||||||||||
| B2PLYP | 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 |
|||
| Configuration interaction | CID | NC NC |
NC NC |
NC |
NC |
NC |
||||||||||||
| CISD | 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 |
|||
| QCISD(T) | 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 |
|||
| CCSD | NC |
NC |
NC NC |
NC |
NC |
NC NC |
||||||||||||
| CCSD=FULL | NC |
NC |
NC |
NC |
NC |
|||||||||||||
| CCSD(T) | NC |
NC |
NC NC |
NC |
NC NC |
NC NC |
||||||||||||
| CCSD(T)=FULL | 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 | -88187.8 b -88131.4 c |
-88446.4 b -88394.4 c |
-88211.9 b |
-88477.3 b |
NC |
NC |
NC NC |
||
| density functional | B3LYP | -90633.1 b -90596.0 c |
-90802.0 b -90765.0 c |
-90668.4 b |
-90845.1 b |
NC |
NC |
NC NC |
||
| PBEPBE | NC NC |
|||||||||
| Moller Plesset perturbation | MP2 | -89163.5 b -89125.6 c |
-89913.3 b -89873.8 c |
-89296.0 b |
-90046.0 b |
NC |
NC |
NC NC |