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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 | (CH3)2NH2+ | 145384527 | dimethylammonium cation | ![]() |
|
b | CH3CH2NH3+ | 848779204 | ethylamine, protonated | ![]() |
composite | G1 | 0.0 a -14.7 b |
---|---|---|
G2MP2 | 0.0 a -13.4 b |
|
G2 | 0.0 a -13.5 b |
|
G3 | 0.0 a -15.5 b |
|
G3B3 | 0.0 a -15.6 b |
|
G4 | 0.0 a -15.6 b |
|
CBS-Q | 0.0 a -15.2 b |
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 | 0.0 a 2.2 b |
0.0 a -9.7 b |
0.0 a -9.7 b |
0.0 a -17.8 b |
0.0 a -8.3 b |
0.0 a -13.3 b |
0.0 a -13.2 b |
0.0 a -10.5 b |
0.0 a -12.3 b |
0.0 a -11.6 b |
0.0 a -12.6 b |
0.0 a -12.8 b |
0.0 a -12.9 b |
0.0 a -14.6 b |
0.0 a -13.0 b |
0.0 a -13.0 b |
|
density functional | LSDA | 0.0 a -5.4 b |
0.0 a -20.4 b |
0.0 a -20.4 b |
0.0 a -22.5 b |
0.0 a -15.6 b |
0.0 a -20.0 b |
0.0 a -20.6 b |
0.0 a -20.4 b |
0.0 a -22.1 b |
0.0 a -18.6 b |
0.0 a -22.5 b |
0.0 a -20.7 b |
0.0 a -22.2 b |
0.0 a -22.6 b |
0.0 a -22.3 b |
||
BLYP | 0.0 a 3.2 b |
0.0 a -10.8 b |
0.0 a -10.8 b |
0.0 a -14.6 b |
0.0 a -8.3 b |
0.0 a -12.7 b |
0.0 a -13.5 b |
0.0 a -13.3 b |
0.0 a -14.9 b |
0.0 a -11.4 b |
0.0 a -15.2 b |
0.0 a -14.2 b |
0.0 a -15.2 b |
0.0 a -16.9 b |
0.0 a -15.2 b |
|||
B1B95 | 0.0 a -2.4 b |
0.0 a -14.7 b |
0.0 a -14.7 b |
0.0 a -19.5 b |
0.0 a -12.5 b |
0.0 a -12.5 b |
0.0 a -17.6 b |
0.0 a -16.1 b |
0.0 a -17.9 b |
0.0 a -16.0 b |
0.0 a -18.2 b |
0.0 a -17.8 b |
0.0 a -18.2 b |
0.0 a -20.0 b |
0.0 a -18.3 b |
|||
B3LYP | 0.0 a 1.5 b |
0.0 a -12.0 b |
0.0 a -12.0 b |
0.0 a -16.4 b |
0.0 a -9.4 b |
0.0 a -13.9 b |
0.0 a -14.5 b |
0.0 a -13.7 b |
0.0 a -15.4 b |
0.0 a -12.6 b |
0.0 a -15.7 b |
0.0 a -14.9 b |
0.0 a -15.8 b |
0.0 a -17.4 b |
0.0 a -15.9 b |
|||
B3LYPultrafine | 0.0 a -11.9 b |
0.0 a -9.4 b |
0.0 a -14.0 b |
0.0 a -14.6 b |
0.0 a -13.8 b |
0.0 a -15.8 b |
0.0 a -14.9 b |
0.0 a -15.9 b |
0.0 a -17.4 b |
0.0 a -15.9 b |
||||||||
B3PW91 | 0.0 a -2.3 b |
0.0 a -16.2 b |
0.0 a -16.2 b |
0.0 a -19.6 b |
0.0 a -12.5 b |
0.0 a -17.3 b |
0.0 a -17.6 b |
0.0 a -16.4 b |
0.0 a -18.2 b |
0.0 a -16.0 b |
0.0 a -18.7 b |
0.0 a -17.6 b |
0.0 a -18.8 b |
0.0 a -19.8 b |
0.0 a -18.9 b |
|||
mPW1PW91 | 0.0 a -2.7 b |
0.0 a -16.3 b |
0.0 a -16.3 b |
0.0 a -20.0 b |
0.0 a -12.8 b |
0.0 a -17.7 b |
0.0 a -18.0 b |
0.0 a -16.6 b |
0.0 a -18.5 b |
0.0 a -16.4 b |
0.0 a -19.2 b |
0.0 a -17.9 b |
0.0 a -19.1 b |
0.0 a -20.1 b |
0.0 a -19.3 b |
|||
M06-2X | 0.0 a 2.0 b |
0.0 a -14.5 b |
0.0 a -14.5 b |
0.0 a -17.1 b |
0.0 a -10.3 b |
0.0 a -14.6 b |
0.0 a -15.0 b |
0.0 a -14.3 b |
0.0 a -15.7 b |
0.0 a -13.2 b |
0.0 a -16.2 b |
0.0 a -14.7 b |
0.0 a -16.0 b |
0.0 a -17.5 b |
0.0 a -16.0 b |
|||
PBEPBE | 0.0 a -2.3 b |
0.0 a -16.1 b |
0.0 a -16.1 b |
0.0 a -19.5 b |
0.0 a -13.0 b |
0.0 a -17.8 b |
0.0 a -18.3 b |
0.0 a -17.6 b |
0.0 a -19.4 b |
0.0 a -16.5 b |
0.0 a -19.8 b |
0.0 a -18.5 b |
0.0 a -19.8 b |
0.0 a -20.9 b |
0.0 a -19.9 b |
|||
PBEPBEultrafine | 0.0 a -15.9 b |
0.0 a -13.1 b |
0.0 a -17.8 b |
0.0 a -18.3 b |
0.0 a -17.7 b |
0.0 a -19.9 b |
0.0 a -18.5 b |
0.0 a -19.8 b |
0.0 a -20.8 b |
0.0 a -19.9 b |
||||||||
PBE1PBE | 0.0 a -3.2 b |
0.0 a -16.6 b |
0.0 a -16.6 b |
0.0 a -20.8 b |
0.0 a -13.5 b |
0.0 a -13.5 b |
0.0 a -18.8 b |
0.0 a -17.3 b |
0.0 a -19.2 b |
0.0 a -17.0 b |
0.0 a -19.7 b |
0.0 a -18.6 b |
0.0 a -19.7 b |
0.0 a -20.8 b |
0.0 a -19.8 b |
|||
HSEh1PBE | 0.0 a -3.0 b |
0.0 a -16.5 b |
0.0 a -16.5 b |
0.0 a -20.5 b |
0.0 a -13.2 b |
0.0 a -18.1 b |
0.0 a -18.5 b |
0.0 a -17.0 b |
0.0 a -18.9 b |
0.0 a -16.7 b |
0.0 a -19.5 b |
0.0 a -18.4 b |
0.0 a -19.4 b |
0.0 a -20.6 b |
0.0 a -19.5 b |
|||
TPSSh | 0.0 a 3.9 b |
0.0 a -10.3 b |
0.0 a -10.3 b |
0.0 a -13.5 b |
0.0 a -6.6 b |
0.0 a -11.1 b |
0.0 a -11.5 b |
0.0 a -10.2 b |
0.0 a -12.1 b |
0.0 a -9.7 b |
0.0 a -12.9 b |
0.0 a -11.4 b |
0.0 a -12.7 b |
0.0 a -13.5 b |
0.0 a -12.9 b |
|||
wB97X-D | 0.0 a -0.7 b |
0.0 a -15.0 b |
0.0 a -15.0 b |
0.0 a -18.1 b |
0.0 a -11.1 b |
0.0 a -15.7 b |
0.0 a -16.1 b |
0.0 a -14.7 b |
0.0 a -16.5 b |
0.0 a -14.6 b |
0.0 a -17.2 b |
0.0 a -16.2 b |
0.0 a -16.9 b |
0.0 a -18.4 b |
0.0 a -17.1 b |
|||
B97D3 | 0.0 a -15.2 b |
|||||||||||||||||
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 | 0.0 a 6.0 b |
0.0 a -13.3 b |
0.0 a -13.3 b |
0.0 a -18.6 b |
0.0 a -13.0 b |
0.0 a -15.7 b |
0.0 a -15.6 b |
0.0 a -16.7 b |
0.0 a -17.4 b |
0.0 a -15.7 b |
0.0 a -15.3 b |
0.0 a -17.2 b |
0.0 a -17.7 b |
0.0 a -18.3 b |
0.0 a -17.7 b |
||
MP2=FULL | 0.0 a 5.9 b |
0.0 a -13.3 b |
0.0 a -13.3 b |
0.0 a -18.6 b |
0.0 a -13.0 b |
0.0 a -15.6 b |
0.0 a -15.4 b |
0.0 a -17.0 b |
0.0 a -17.7 b |
0.0 a -16.3 b |
0.0 a -15.2 b |
0.0 a -17.0 b |
0.0 a -17.9 b |
0.0 a -18.0 b |
0.0 a -18.4 b |
|||
MP3 | 0.0 a -13.1 b |
0.0 a -15.0 b |
0.0 a -14.1 b |
0.0 a -16.4 b |
0.0 a -17.0 b |
|||||||||||||
MP3=FULL | 0.0 a -12.3 b |
0.0 a -12.3 b |
0.0 a -17.9 b |
0.0 a -13.1 b |
0.0 a -15.2 b |
0.0 a -14.8 b |
0.0 a -16.6 b |
0.0 a -14.0 b |
0.0 a -16.1 b |
0.0 a -17.2 b |
0.0 a -17.1 b |
|||||||
MP4 | 0.0 a -10.9 b |
0.0 a -11.4 b |
0.0 a -14.8 b |
0.0 a -12.6 b |
0.0 a -14.6 b |
0.0 a -15.7 b |
0.0 a -15.1 b |
|||||||||||
MP4=FULL | 0.0 a -10.8 b |
0.0 a -11.4 b |
0.0 a -15.1 b |
0.0 a -14.4 b |
0.0 a -15.8 b |
0.0 a -15.4 b |
0.0 a -16.3 b |
|||||||||||
B2PLYP | 0.0 a 3.1 b |
0.0 a -12.0 b |
0.0 a -12.0 b |
0.0 a -17.2 b |
0.0 a -10.3 b |
0.0 a -14.3 b |
0.0 a -14.7 b |
0.0 a -14.3 b |
0.0 a -15.7 b |
0.0 a -13.3 b |
0.0 a -15.2 b |
0.0 a -15.5 b |
0.0 a -16.0 b |
0.0 a -17.5 b |
0.0 a -16.1 b |
|||
B2PLYP=FULL | 0.0 a 3.1 b |
0.0 a -12.0 b |
0.0 a -12.0 b |
0.0 a -17.1 b |
0.0 a -10.3 b |
0.0 a -14.3 b |
0.0 a -14.6 b |
0.0 a -14.4 b |
0.0 a -15.8 b |
0.0 a -13.5 b |
0.0 a -15.2 b |
0.0 a -15.4 b |
0.0 a -16.1 b |
0.0 a -17.4 b |
0.0 a -16.3 b |
|||
B2PLYP=FULLultrafine | 0.0 a 3.1 b |
0.0 a -11.9 b |
0.0 a -11.9 b |
0.0 a -17.2 b |
0.0 a -14.4 b |
0.0 a -14.7 b |
0.0 a -14.4 b |
0.0 a -15.9 b |
0.0 a -13.5 b |
0.0 a -15.3 b |
0.0 a -17.4 b |
|||||||
Configuration interaction | CID | 0.0 a -11.4 b |
0.0 a -11.4 b |
0.0 a -17.3 b |
0.0 a -11.2 b |
0.0 a -14.1 b |
||||||||||||
CISD | 0.0 a -11.0 b |
0.0 a -11.0 b |
0.0 a -17.0 b |
0.0 a -11.0 b |
0.0 a -13.9 b |
|||||||||||||
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 | 0.0 a -10.7 b |
0.0 a -10.7 b |
0.0 a -16.4 b |
0.0 a -11.6 b |
0.0 a -13.7 b |
0.0 a -13.4 b |
0.0 a -14.6 b |
0.0 a -14.5 b |
0.0 a -13.4 b |
0.0 a -12.5 b |
0.0 a -14.4 b |
0.0 a -15.2 b |
0.0 a -15.5 b |
||||
QCISD(T) | 0.0 a -11.3 b |
0.0 a -14.6 b |
0.0 a -12.5 b |
0.0 a -14.5 b |
0.0 a -15.6 b |
0.0 a -15.6 b |
0.0 a -15.4 b |
|||||||||||
QCISD(T)=FULL | 0.0 a -11.3 b |
0.0 a -13.1 b |
0.0 a -14.4 b |
0.0 a -15.6 b |
0.0 a -15.3 b |
|||||||||||||
Coupled Cluster | CCD | 0.0 a -11.3 b |
0.0 a -11.3 b |
0.0 a -16.9 b |
0.0 a -14.0 b |
0.0 a -13.7 b |
0.0 a -15.0 b |
0.0 a -12.7 b |
0.0 a -14.7 b |
0.0 a -15.5 b |
0.0 a -15.8 b |
|||||||
CCSD | 0.0 a -11.7 b |
0.0 a -13.5 b |
0.0 a -12.5 b |
0.0 a -14.5 b |
0.0 a -15.3 b |
0.0 a -15.6 b |
||||||||||||
CCSD=FULL | 0.0 a -11.7 b |
0.0 a -14.2 b |
0.0 a -12.5 b |
0.0 a -14.3 b |
0.0 a -15.5 b |
0.0 a -15.3 b |
||||||||||||
CCSD(T) | 0.0 a -11.3 b |
0.0 a -13.7 b |
0.0 a -14.6 b |
0.0 a -12.5 b |
0.0 a -14.6 b |
0.0 a -15.7 b |
0.0 a -15.7 b |
|||||||||||
CCSD(T)=FULL | 0.0 a -11.4 b |
0.0 a -12.5 b |
0.0 a -14.3 b |
0.0 a -15.7 b |
||||||||||||||
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 | 0.0 a -14.9 b |
0.0 a -6.6 b |
0.0 a -17.9 b |
0.0 a -9.4 b |
0.0 a -17.8 b |
0.0 a -17.9 b |
0.0 a -13.2 b |
||
density functional | B3LYP | 0.0 a -13.8 b |
0.0 a -8.5 b |
0.0 a -16.5 b |
0.0 a -11.6 b |
0.0 a -16.2 b |
0.0 a -16.2 b |
0.0 a -16.2 b |
||
PBEPBE | 0.0 a -20.0 b |
|||||||||
wB97X-D | 0.0 a -15.4 b |
0.0 a -9.4 b |
0.0 a -18.2 b |
0.0 a -12.5 b |
0.0 a -18.3 b |
0.0 a -18.3 b |
||||
Moller Plesset perturbation | MP2 | 0.0 a -14.6 b |
0.0 a -11.8 b |
0.0 a -15.8 b |
0.0 a -13.2 b |
0.0 a -16.4 b |
0.0 a -16.5 b |
0.0 a -17.7 b |