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 |