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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 |