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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
|---|---|---|---|---|---|
| a | CH3CH(CH3)CH3 | 75285 | Isobutane | 0.0 | ![]() |
| b | CH3CH2CH2CH3 | 106978 | Butane | 9.2 | ![]() |
| semi-empirical | AM1 | 220.4 b |
|---|---|---|
| PM3 | 0.0 a | |
| PM6 | 211.5 b |
|
| MNDOd | 0.0 a -12.2 b |
|
| composite | G1 | 0.0 a 383.0 b |
| G2MP2 | 0.0 a 383.2 b |
|
| G2 | 0.0 a 383.1 b |
|
| G3 | 0.0 a 382.8 b |
|
| G3B3 | 0.0 a 361.5 b |
|
| G3MP2 | 0.0 a 382.9 b |
|
| G4 | 0.0 a NC |
|
| CBS-Q | 0.0 a 381.6 b |
|
| Group additivity | gaw | -126.0 b |
| molecular mechanics | MM3 | 0.0 a 6.3 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 3.1 b |
0.0 a | 0.0 a | 0.0 a | NC |
0.0 a | 0.0 a | NC |
0.0 a 368.3 b |
NC |
0.0 a 372.4 b |
| density functional | LSDA | NC |
||||||||||||||||||||
| BLYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 346.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
0.0 a | 0.0 a | 0.0 a | 0.0 a 339.6 b |
|||||||
| B1B95 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 351.8 b |
||||||
| B3LYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 4.1 b |
0.0 a | 0.0 a | NC |
0.0 a | 0.0 a | NC |
0.0 a 349.0 b |
NC |
|||
| B3LYPultrafine | 0.0 a | NC |
NC |
0.0 a | 0.0 a | |||||||||||||||||
| B3PW91 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 349.1 b |
||||||
| mPW1PW91 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
0.0 a | 0.0 a | 0.0 a | 0.0 a 351.5 b |
|||||||
| M06-2X | 0.0 a 369.9 b |
0.0 a | 0.0 a | 0.0 a | ||||||||||||||||||
| PBEPBE | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 5.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 341.1 b |
NC |
|||||
| PBEPBEultrafine | 0.0 a | NC |
NC |
|||||||||||||||||||
| PBE1PBE | 0.0 a | NC |
||||||||||||||||||||
| HSEh1PBE | 0.0 a 363.6 b |
0.0 a | 0.0 a | NC |
0.0 a 354.6 b |
|||||||||||||||||
| TPSSh | 0.0 a | 0.0 a | 0.0 a 352.8 b |
NC |
0.0 a | NC |
NC |
|||||||||||||||
| wB97X-D | 0.0 a 364.8 b |
0.0 a 360.0 b |
0.0 a 358.0 b |
0.0 a 356.6 b |
NC |
0.0 a 357.4 b |
0.0 a 358.0 b |
0.0 a 357.0 b |
NC |
0.0 a 356.9 b |
NC |
|||||||||||
| B97D3 | 0.0 a 355.6 b |
0.0 a 350.6 b |
0.0 a 349.0 b |
0.0 a 347.8 b |
0.0 a 347.3 b |
0.0 a 348.2 b |
0.0 a 347.5 b |
NC |
0.0 a 347.5 b |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 368.7 b |
0.0 a | 0.0 a 365.4 b |
0.0 a | 0.0 a | NC |
0.0 a | 0.0 a | 0.0 a | NC |
0.0 a | 0.0 a | NC |
b |
NC |
||
| MP2=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | NC |
0.0 a | 0.0 a | NC |
0.0 a | NC |
NC |
|||||||
| MP3 | 0.0 a | 0.0 a | NC |
|||||||||||||||||||
| MP3=FULL | 0.0 a | 0.0 a | NC |
|||||||||||||||||||
| MP4=FULL | NC |
|||||||||||||||||||||
| B2PLYP | 0.0 a | 0.0 a | 0.0 a | NC |
0.0 a | 0.0 a | ||||||||||||||||
| B2PLYP=FULL | 0.0 a | 0.0 a | 0.0 a | NC |
||||||||||||||||||
| Configuration interaction | CID | 0.0 a | NC |
NC |
||||||||||||||||||
| CISD | 0.0 a | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||
| QCISD(T) | NC |
|||||||||||||||||||||
| QCISD(TQ) | NC |
|||||||||||||||||||||
| Coupled Cluster | CCD | 0.0 a | NC |
|||||||||||||||||||
| CCSD | 0.0 a | 0.0 a | NC |
0.0 a | ||||||||||||||||||
| CCSD=FULL | 0.0 a | 0.0 a | NC |
0.0 a | ||||||||||||||||||
| CCSD(T) | 0.0 a | |||||||||||||||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | Sadlej_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 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 372.7 b |
||
| density functional | LSDA | NC |
||||||||
| BLYP | NC |
|||||||||
| B1B95 | 0.0 a 5.3 b |
0.0 a 5.9 b |
NC |
|||||||
| B3LYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 352.9 b |
|||
| B3LYPultrafine | NC |
|||||||||
| B3PW91 | NC |
|||||||||
| mPW1PW91 | NC |
|||||||||
| M06-2X | NC |
|||||||||
| PBEPBE | 0.0 a 344.6 b |
|||||||||
| PBEPBEultrafine | NC |
|||||||||
| PBE1PBE | NC |
|||||||||
| HSEh1PBE | NC |
|||||||||
| TPSSh | NC |
|||||||||
| wB97X-D | NC |
|||||||||
| B97D3 | NC |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 362.1 b |
||
| MP2=FULL | NC |
|||||||||
| MP3 | NC |
|||||||||
| MP4 | NC |
|||||||||
| B2PLYP | NC |
|||||||||
| B2PLYP=FULL | NC |
|||||||||
| Configuration interaction | CISD | NC |
||||||||
| Coupled Cluster | CCD | NC |
||||||||
| CCSD | NC |
|||||||||
| CCSD(T) | NC |
| 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | b |
b |
b |
b |
0.0 a 379.7 b |
| MP2FC// B3LYP/6-31G* | 0.0 a | b |
b |
b |
0.0 a 357.8 b |
|
| MP2FC// MP2FC/6-31G* | 0.0 a 367.6 b |
0.0 a 366.0 b |
NC |
b |
NC |
|
| MP4// HF/6-31G* | b |
0.0 a 377.7 b |
b |
0.0 a 378.7 b |
||
| MP4// B3LYP/6-31G* | b |
b |
0.0 a 357.0 b |
|||
| MP4// MP2/6-31G* | 0.0 a 365.4 b |
b |
NC |
|||
| Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 377.5 b |
NC |
NC |
||
| CCSD(T)// HF/6-31G* | b |
NC |
NC |
|||
| CCSD// B3LYP/6-31G* | 0.0 a | 0.0 a 355.7 b |
||||
| CCSD(T)// B3LYP/6-31G* | b |
|||||
| CCSD(T)//B3LYP/6-31G(2df,p) | NC |
NC |
||||
| CCSD// MP2FC/6-31G* | 0.0 a 365.3 b |
0.0 a 365.4 b |
||||
| CCSD(T)// MP2FC/6-31G* | b |
0.0 a 366.2 b |