| |
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 | C3H7NH3+ | 9000910 | n-propylamine, protonated | ![]() |
|
| b | (CH3)3NH+ | 145384538 | protonated trimethyl amine | ![]() |
| composite | G2 | 0.0 a 8.3 b |
|---|---|---|
| G3 | 0.0 a 11.5 b |
|
| G3B3 | 0.0 a 11.7 b |
|
| G4 | 0.0 a 11.6 b |
|
| CBS-Q | 0.0 a 13.0 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 -17.6 b |
0.0 a 5.8 b |
0.0 a 5.8 b |
0.0 a 22.0 b |
0.0 a 5.4 b |
0.0 a 14.8 b |
0.0 a 15.3 b |
0.0 a 10.0 b |
0.0 a 14.1 b |
0.0 a 12.2 b |
0.0 a 14.2 b |
0.0 a 15.2 b |
0.0 a 15.1 b |
0.0 a 18.3 b |
0.0 a 15.2 b |
0.0 a 15.2 b |
|
| density functional | LSDA | 0.0 a -11.8 b |
0.0 a 14.7 b |
0.0 a 14.7 b |
0.0 a 21.2 b |
0.0 a 8.9 b |
0.0 a 17.1 b |
0.0 a 18.7 b |
0.0 a 18.3 b |
0.0 a 21.8 b |
0.0 a 14.7 b |
0.0 a 21.9 b |
0.0 a 19.7 b |
0.0 a 21.9 b |
0.0 a 22.4 b |
0.0 a 22.0 b |
||
| BLYP | 0.0 a -22.9 b |
0.0 a 4.9 b |
0.0 a 4.9 b |
0.0 a 13.3 b |
0.0 a 2.6 b |
0.0 a 10.9 b |
0.0 a 13.0 b |
0.0 a 13.2 b |
0.0 a 16.5 b |
0.0 a 8.8 b |
0.0 a 16.6 b |
0.0 a 14.7 b |
0.0 a 16.9 b |
0.0 a 19.6 b |
0.0 a 17.0 b |
|||
| B1B95 | 0.0 a -11.7 b |
0.0 a 10.7 b |
0.0 a 10.7 b |
0.0 a 22.0 b |
0.0 a 9.9 b |
0.0 a 9.9 b |
0.0 a 20.0 b |
0.0 a 17.1 b |
0.0 a 21.0 b |
0.0 a 16.9 b |
0.0 a 21.1 b |
0.0 a 21.4 b |
0.0 a 21.3 b |
0.0 a 24.6 b |
0.0 a 21.2 b |
|||
| B3LYP | 0.0 a -19.4 b |
0.0 a 7.1 b |
0.0 a 7.1 b |
0.0 a 16.9 b |
0.0 a 4.7 b |
0.0 a 13.3 b |
0.0 a 15.0 b |
0.0 a 13.8 b |
0.0 a 17.3 b |
0.0 a 11.1 b |
0.0 a 17.4 b |
0.0 a 16.4 b |
0.0 a 17.8 b |
0.0 a 20.4 b |
0.0 a 17.9 b |
|||
| B3LYPultrafine | 0.0 a 7.3 b |
0.0 a 4.7 b |
0.0 a 13.3 b |
0.0 a 15.0 b |
0.0 a 13.8 b |
0.0 a 17.4 b |
0.0 a 16.4 b |
0.0 a 17.8 b |
0.0 a 20.5 b |
0.0 a 17.9 b |
||||||||
| B3PW91 | 0.0 a -11.7 b |
0.0 a 14.4 b |
0.0 a 14.4 b |
0.0 a 22.8 b |
0.0 a 10.7 b |
0.0 a 19.6 b |
0.0 a 20.8 b |
0.0 a 18.5 b |
0.0 a 22.4 b |
0.0 a 17.8 b |
0.0 a 23.0 b |
0.0 a 21.5 b |
0.0 a 23.4 b |
0.0 a 25.0 b |
0.0 a 23.5 b |
|||
| mPW1PW91 | 0.0 a -11.2 b |
0.0 a 14.1 b |
0.0 a 14.1 b |
0.0 a 23.1 b |
0.0 a 10.7 b |
0.0 a 19.7 b |
0.0 a 21.0 b |
0.0 a 18.4 b |
0.0 a 22.4 b |
0.0 a 18.0 b |
0.0 a 23.3 b |
0.0 a 21.6 b |
0.0 a 23.5 b |
0.0 a 25.0 b |
0.0 a 23.6 b |
|||
| M06-2X | 0.0 a -24.9 b |
0.0 a 0.3 b |
0.0 a 0.3 b |
0.0 a 13.2 b |
0.0 a 0.9 b |
0.0 a 8.8 b |
0.0 a 10.0 b |
0.0 a 6.8 b |
0.0 a 10.0 b |
0.0 a 6.9 b |
0.0 a 10.1 b |
0.0 a 10.8 b |
0.0 a 10.7 b |
0.0 a 14.4 b |
0.0 a 10.8 b |
|||
| PBEPBE | 0.0 a -13.6 b |
0.0 a 12.4 b |
0.0 a 12.4 b |
0.0 a 20.8 b |
0.0 a 9.8 b |
0.0 a 18.6 b |
0.0 a 20.4 b |
0.0 a 19.3 b |
0.0 a 22.9 b |
0.0 a 16.8 b |
0.0 a 23.4 b |
0.0 a 21.4 b |
0.0 a 23.7 b |
0.0 a 25.3 b |
0.0 a 23.7 b |
|||
| PBEPBEultrafine | 0.0 a 12.7 b |
0.0 a 9.9 b |
0.0 a 18.6 b |
0.0 a 20.4 b |
0.0 a 19.3 b |
0.0 a 23.4 b |
0.0 a 21.5 b |
0.0 a 23.7 b |
0.0 a 25.4 b |
0.0 a 23.8 b |
||||||||
| PBE1PBE | 0.0 a -11.0 b |
0.0 a 13.9 b |
0.0 a 13.9 b |
0.0 a 23.9 b |
0.0 a 11.4 b |
0.0 a 11.4 b |
0.0 a 21.8 b |
0.0 a 19.0 b |
0.0 a 23.0 b |
0.0 a 18.6 b |
0.0 a 23.6 b |
0.0 a 22.3 b |
0.0 a 24.0 b |
0.0 a 25.7 b |
0.0 a 24.0 b |
|||
| HSEh1PBE | 0.0 a -11.7 b |
0.0 a 13.9 b |
0.0 a 13.9 b |
0.0 a 23.4 b |
0.0 a 10.8 b |
0.0 a 19.8 b |
0.0 a 21.1 b |
0.0 a 18.5 b |
0.0 a 22.4 b |
0.0 a 17.9 b |
0.0 a 23.1 b |
0.0 a 21.8 b |
0.0 a 23.3 b |
0.0 a 25.2 b |
0.0 a 23.3 b |
|||
| TPSSh | 0.0 a -23.4 b |
0.0 a 3.1 b |
0.0 a 3.1 b |
0.0 a 10.9 b |
0.0 a -0.9 b |
0.0 a 7.6 b |
0.0 a 9.0 b |
0.0 a 6.7 b |
0.0 a 10.7 b |
0.0 a 5.5 b |
0.0 a 11.7 b |
0.0 a 9.4 b |
0.0 a 11.6 b |
0.0 a 12.8 b |
0.0 a 11.9 b |
|||
| wB97X-D | 0.0 a -17.3 b |
0.0 a 11.4 b |
0.0 a 11.4 b |
0.0 a 18.5 b |
0.0 a 6.0 b |
0.0 a 14.4 b |
0.0 a 15.6 b |
0.0 a 13.1 b |
0.0 a 16.9 b |
0.0 a 12.9 b |
0.0 a 17.8 b |
0.0 a 16.3 b |
0.0 a 17.3 b |
0.0 a 19.7 b |
0.0 a 17.5 b |
|||
| B97D3 | 0.0 a -20.1 b |
0.0 a 5.6 b |
0.0 a 5.6 b |
0.0 a 12.8 b |
0.0 a 2.0 b |
0.0 a 10.7 b |
0.0 a 12.5 b |
0.0 a 11.1 b |
0.0 a 14.9 b |
0.0 a 9.2 b |
0.0 a 13.8 b |
0.0 a 16.0 b |
0.0 a 13.4 b |
0.0 a 15.6 b |
0.0 a 17.3 b |
0.0 a 15.8 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 -27.8 b |
0.0 a 9.1 b |
0.0 a 9.1 b |
0.0 a 19.5 b |
0.0 a 7.3 b |
0.0 a 12.8 b |
0.0 a 12.7 b |
0.0 a 14.9 b |
0.0 a 16.9 b |
0.0 a 11.5 b |
0.0 a 11.6 b |
0.0 a 16.7 b |
0.0 a 16.2 b |
0.0 a 17.1 b |
0.0 a 15.7 b |
||
| MP2=FULL | 0.0 a -27.6 b |
0.0 a 9.1 b |
0.0 a 9.1 b |
0.0 a 19.4 b |
0.0 a 7.1 b |
0.0 a 12.4 b |
0.0 a 12.1 b |
0.0 a 15.4 b |
0.0 a 17.3 b |
0.0 a 10.9 b |
0.0 a 11.4 b |
0.0 a 16.2 b |
0.0 a 16.3 b |
0.0 a 16.4 b |
0.0 a 16.0 b |
|||
| MP3 | 0.0 a 9.6 b |
0.0 a 13.7 b |
0.0 a 11.4 b |
0.0 a 17.3 b |
0.0 a 17.5 b |
|||||||||||||
| MP3=FULL | 0.0 a 8.0 b |
0.0 a 8.0 b |
0.0 a 19.3 b |
0.0 a 9.3 b |
0.0 a 13.7 b |
0.0 a 13.0 b |
0.0 a 16.8 b |
0.0 a 17.5 b |
0.0 a 12.7 b |
0.0 a 11.2 b |
0.0 a 16.7 b |
0.0 a 17.4 b |
0.0 a 17.2 b |
|||||
| MP4 | 0.0 a 4.9 b |
0.0 a 4.8 b |
0.0 a 13.0 b |
0.0 a 7.3 b |
0.0 a 12.6 b |
0.0 a 13.0 b |
0.0 a 12.2 b |
|||||||||||
| MP4=FULL | 0.0 a 4.8 b |
0.0 a 4.5 b |
0.0 a 13.3 b |
0.0 a 12.1 b |
||||||||||||||
| B2PLYP | 0.0 a -22.5 b |
0.0 a 6.7 b |
0.0 a 6.7 b |
0.0 a 17.6 b |
0.0 a 4.9 b |
0.0 a 12.6 b |
0.0 a 13.7 b |
0.0 a 13.0 b |
0.0 a 16.3 b |
0.0 a 10.7 b |
0.0 a 14.6 b |
0.0 a 16.0 b |
0.0 a 16.4 b |
0.0 a 18.8 b |
0.0 a 16.3 b |
|||
| B2PLYP=FULL | 0.0 a -22.5 b |
0.0 a 6.7 b |
0.0 a 6.7 b |
0.0 a 17.6 b |
0.0 a 4.8 b |
0.0 a 12.5 b |
0.0 a 13.5 b |
0.0 a 13.2 b |
0.0 a 16.4 b |
0.0 a 10.5 b |
0.0 a 14.6 b |
0.0 a 15.8 b |
0.0 a 16.4 b |
0.0 a 18.6 b |
||||
| B2PLYP=FULLultrafine | 0.0 a -22.4 b |
0.0 a 6.8 b |
0.0 a 6.8 b |
0.0 a 17.6 b |
0.0 a 12.5 b |
0.0 a 13.5 b |
0.0 a 13.2 b |
0.0 a 16.5 b |
0.0 a 10.6 b |
0.0 a 14.6 b |
0.0 a 18.6 b |
|||||||
| Configuration interaction | CID | 0.0 a 7.2 b |
0.0 a 7.2 b |
0.0 a 19.1 b |
0.0 a 6.8 b |
0.0 a 13.0 b |
||||||||||||
| CISD | 0.0 a 6.4 b |
0.0 a 6.4 b |
0.0 a 18.4 b |
0.0 a 6.3 b |
0.0 a 12.6 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 5.5 b |
0.0 a 6.7 b |
0.0 a 11.1 b |
0.0 a 10.6 b |
0.0 a 13.8 b |
0.0 a 9.9 b |
0.0 a 8.5 b |
0.0 a 14.4 b |
|||||||||
| QCISD(T) | 0.0 a 5.1 b |
0.0 a 12.2 b |
0.0 a 7.7 b |
0.0 a 12.9 b |
0.0 a 13.6 b |
|||||||||||||
| QCISD(T)=FULL | 0.0 a 9.1 b |
0.0 a 12.4 b |
||||||||||||||||
| Coupled Cluster | CCD | 0.0 a 6.8 b |
0.0 a 7.9 b |
0.0 a 12.1 b |
0.0 a 11.6 b |
0.0 a 14.5 b |
0.0 a 10.9 b |
0.0 a 9.2 b |
0.0 a 15.2 b |
|||||||||
| CCSD | 0.0 a 7.0 b |
0.0 a 10.1 b |
0.0 a 8.7 b |
0.0 a 14.0 b |
0.0 a 14.7 b |
|||||||||||||
| CCSD=FULL | 0.0 a 6.8 b |
0.0 a 9.4 b |
0.0 a 8.6 b |
0.0 a 13.9 b |
||||||||||||||
| CCSD(T) | 0.0 a 10.4 b |
0.0 a 12.4 b |
0.0 a 13.0 b |
0.0 a 13.7 b |
||||||||||||||
| CCSD(T)=FULL | 0.0 a 5.0 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 19.6 b |
0.0 a 3.7 b |
0.0 a 24.1 b |
0.0 a 8.2 b |
0.0 a 24.0 b |
0.0 a 24.2 b |
0.0 a 15.7 b |
||
| density functional | B3LYP | 0.0 a 13.6 b |
0.0 a 3.6 b |
0.0 a 18.7 b |
0.0 a 9.8 b |
0.0 a 17.5 b |
0.0 a 17.4 b |
0.0 a 18.6 b |
||
| PBEPBE | 0.0 a 24.0 b |
|||||||||
| wB97X-D | 0.0 a 14.8 b |
0.0 a 2.8 b |
0.0 a 19.3 b |
0.0 a 8.2 b |
0.0 a 19.9 b |
0.0 a 19.9 b |
||||
| Moller Plesset perturbation | MP2 | 0.0 a 13.7 b |
0.0 a 6.2 b |
0.0 a 14.9 b |
0.0 a 8.2 b |
0.0 a 15.9 b |
0.0 a 15.9 b |
0.0 a 16.1 b |