| |
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 | C5H11N | 110894 | Piperidine | ![]() |
|
| b | C5H11N | 1003038 | Cyclopentanamine | ![]() |
| composite | G1 | 0.0 a -9.1 b |
|---|---|---|
| G2MP2 | 0.0 a -9.3 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a 16.8 b |
0.0 a -1.2 b |
0.0 a -1.2 b |
0.0 a -8.5 b |
0.0 a 4.6 b |
0.0 a -1.4 b |
0.0 a -4.4 b |
0.0 a 2.4 b |
0.0 a -2.6 b |
0.0 a -0.7 b |
0.0 a -3.6 b |
0.0 a -5.0 b |
0.0 a -0.3 b |
0.0 a -7.1 b |
0.0 a -5.6 b |
0.0 a -4.2 b |
0.0 a -7.1 b |
0.0 a -4.3 b |
| density functional | BLYP | 0.0 a 25.3 b |
0.0 a 10.5 b |
0.0 a 3.3 b |
0.0 a 8.6 b |
0.0 a 3.0 b |
0.0 a -3.0 b |
0.0 a -2.1 b |
0.0 a 2.5 b |
0.0 a 2.6 b |
0.0 a -4.1 b |
0.0 a -7.2 b |
0.0 a -4.1 b |
||||||
| B1B95 | 0.0 a 19.2 b |
0.0 a 4.5 b |
0.0 a 4.5 b |
0.0 a -4.2 b |
0.0 a 3.8 b |
0.0 a -2.1 b |
0.0 a -6.6 b |
0.0 a 38.0 b |
0.0 a -5.6 b |
0.0 a -2.8 b |
0.0 a -2.7 b |
0.0 a -7.7 b |
0.0 a -9.4 b |
0.0 a -7.7 b |
|||||
| B3LYP | 0.0 a 23.5 b |
0.0 a 7.7 b |
0.0 a 7.7 b |
0.0 a 0.2 b |
0.0 a 7.7 b |
0.0 a 2.0 b |
0.0 a -2.3 b |
0.0 a 1.8 b |
0.0 a -5.1 b |
0.0 a -4.9 b |
0.0 a 1.8 b |
0.0 a -4.1 b |
0.0 a -10.0 b |
0.0 a -8.9 b |
0.0 a -4.1 b |
||||
| B3LYPultrafine | 0.0 a 7.5 b |
0.0 a -4.3 b |
0.0 a -6.1 b |
||||||||||||||||
| B3PW91 | 0.0 a 20.6 b |
0.0 a 4.3 b |
0.0 a 4.3 b |
0.0 a -3.1 b |
0.0 a 4.8 b |
0.0 a -1.2 b |
0.0 a -8.0 b |
0.0 a 1.2 b |
0.0 a -4.7 b |
0.0 a -1.6 b |
0.0 a -1.4 b |
0.0 a -6.7 b |
0.0 a -8.3 b |
0.0 a -6.7 b |
|||||
| mPW1PW91 | 0.0 a 20.6 b |
0.0 a 9.5 b |
0.0 a 4.0 b |
0.0 a -3.5 b |
0.0 a 9.2 b |
0.0 a 3.3 b |
0.0 a -3.0 b |
0.0 a 4.1 b |
0.0 a -4.5 b |
0.0 a -1.6 b |
0.0 a 2.4 b |
0.0 a -8.9 b |
0.0 a -8.0 b |
0.0 a -8.9 b |
|||||
| M06-2X | 0.0 a 8.7 b |
||||||||||||||||||
| PBEPBE | 0.0 a 23.8 b |
0.0 a 8.6 b |
0.0 a 8.7 b |
0.0 a 0.2 b |
0.0 a 6.8 b |
0.0 a 0.7 b |
0.0 a -4.7 b |
0.0 a 2.4 b |
0.0 a -3.6 b |
0.0 a -0.1 b |
0.0 a 0.2 b |
0.0 a -6.0 b |
0.0 a -6.0 b |
||||||
| PBEPBEultrafine | 0.0 a 6.5 b |
||||||||||||||||||
| PBE1PBE | 0.0 a 5.1 b |
||||||||||||||||||
| HSEh1PBE | 0.0 a 5.3 b |
0.0 a 6.0 b |
0.0 a -4.7 b |
0.0 a -5.5 b |
|||||||||||||||
| TPSSh | 0.0 a 8.5 b |
0.0 a -1.4 b |
0.0 a 2.5 b |
0.0 a -2.6 b |
|||||||||||||||
| wB97X-D | 0.0 a 3.8 b |
0.0 a 6.0 b |
0.0 a -4.1 b |
0.0 a -2.9 b |
0.0 a -5.5 b |
0.0 a -4.1 b |
0.0 a -4.6 b |
0.0 a -6.1 b |
|||||||||||
| B97D3 | 0.0 a -3.9 b |
0.0 a -3.7 b |
0.0 a -4.6 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a 17.2 b |
0.0 a -2.3 b |
0.0 a -2.3 b |
0.0 a -11.2 b |
0.0 a 0.4 b |
0.0 a -3.6 b |
0.0 a -5.3 b |
0.0 a -9.3 b |
0.0 a -5.5 b |
0.0 a -4.9 b |
||||||||
| MP2=FULL | 0.0 a 0.7 b |
0.0 a -5.3 b |
0.0 a -9.2 b |
||||||||||||||||
| MP3 | 0.0 a -0.4 b |
||||||||||||||||||
| MP3=FULL | 0.0 a -0.0 b |
||||||||||||||||||
| B2PLYP | 0.0 a 5.4 b |
0.0 a -5.4 b |
|||||||||||||||||
| B2PLYP=FULLultrafine | 0.0 a 5.4 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 | cc-pV(T+d)Z | 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 -12.4 b |
0.0 a 0.2 b |
0.0 a -13.3 b |
0.0 a -0.7 b |
0.0 a -13.4 b |
0.0 a -13.7 b |
0.0 a -4.2 b |
||
| density functional | B1B95 | 0.0 a -11.2 b |
0.0 a -7.4 b |
|||||||
| B3LYP | 0.0 a -7.0 b |
0.0 a -0.1 b |
0.0 a -6.6 b |
0.0 a 0.4 b |
0.0 a -7.3 b |
0.0 a -7.3 b |
0.0 a -5.1 b |
|||
| PBEPBE | 0.0 a -6.9 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a -17.6 b |
0.0 a -7.9 b |
0.0 a -18.1 b |
0.0 a -8.1 b |
0.0 a -17.8 b |
0.0 a -18.0 b |
0.0 a -10.3 b |
| cc-pVDZ | cc-pVTZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a -2297.3 b |
0.0 a -2821.4 b |
0.0 a -2821.4 b |