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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 | CH3CHBrCH3 | 75263 | i-propyl bromide | ![]() |
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| b | CH3CH2CH2Br | 106945 | n-propyl bromide | 0.0 | ![]() |
| semi-empirical | PM3 | -17.4 a 0.0 b |
|---|---|---|
| composite | G1 | -13.8 a 0.0 b |
| G2MP2 | -13.1 a 0.0 b |
|
| G2 | -13.3 a 0.0 b |
|
| G3 | -13.9 a 0.0 b |
|
| G3B3 | -13.8 a 0.0 b |
|
| G4 | -13.8 a 0.0 b |
|
| CBS-Q | -14.8 a 0.0 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-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -2.5 a 0.0 b |
-9.8 a 0.0 b |
-8.5 a 0.0 b |
-14.3 a 0.0 b |
-9.5 a 0.0 b |
-9.6 a 0.0 b |
-13.0 a 0.0 b |
-6.5 a 0.0 b |
-6.8 a 0.0 b |
-7.8 a 0.0 b |
-6.8 a 0.0 b |
-7.8 a 0.0 b |
-6.3 a 0.0 b |
-6.3 a 0.0 b |
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| ROHF | -9.8 a 0.0 b |
-8.5 a 0.0 b |
-14.3 a 0.0 b |
-9.5 a 0.0 b |
-9.6 a 0.0 b |
-12.8 a 0.0 b |
-6.5 a 0.0 b |
-6.8 a 0.0 b |
-7.8 a 0.0 b |
-6.3 a 0.0 b |
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| density functional | BLYP | -3.5 a 0.0 b |
-11.2 a 0.0 b |
-10.8 a 0.0 b |
-15.2 a 0.0 b |
-11.8 a 0.0 b |
-11.8 a 0.0 b |
-15.1 a 0.0 b |
-8.8 a 0.0 b |
-9.0 a 0.0 b |
-9.9 a 0.0 b |
-9.3 a 0.0 b |
-8.4 a 0.0 b |
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| B1B95 | -3.4 a 0.0 b |
-12.6 a 0.0 b |
-17.3 a 0.0 b |
-12.2 a 0.0 b |
-12.2 a 0.0 b |
-15.8 a 0.0 b |
-9.5 a 0.0 b |
-9.8 a 0.0 b |
-10.4 a 0.0 b |
-9.9 a 0.0 b |
-9.0 a 0.0 b |
-9.1 a 0.0 b |
|||||
| B3LYP | -3.5 a 0.0 b |
-11.7 a 0.0 b |
-11.0 a 0.0 b |
-15.7 a 0.0 b |
-11.6 a 0.0 b |
-11.7 a 0.0 b |
-15.1 a 0.0 b |
-8.7 a 0.0 b |
-9.0 a 0.0 b |
-9.8 a 0.0 b |
-8.9 a 0.0 b |
-9.2 a 0.0 b |
-8.3 a 0.0 b |
-8.4 a 0.0 b |
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| B3LYPultrafine | -11.6 a 0.0 b |
-8.4 a 0.0 b |
|||||||||||||||
| B3PW91 | -3.2 a 0.0 b |
-12.6 a 0.0 b |
-11.5 a 0.0 b |
-16.4 a 0.0 b |
-11.7 a 0.0 b |
-11.7 a 0.0 b |
-15.1 a 0.0 b |
-8.8 a 0.0 b |
-9.2 a 0.0 b |
-9.8 a 0.0 b |
-9.5 a 0.0 b |
-8.3 a 0.0 b |
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| mPW1PW91 | -3.5 a 0.0 b |
-13.2 a 0.0 b |
-12.0 a 0.0 b |
-16.9 a 0.0 b |
-12.0 a 0.0 b |
-12.1 a 0.0 b |
-15.5 a 0.0 b |
-9.1 a 0.0 b |
-9.5 a 0.0 b |
0.0 b |
-9.9 a 0.0 b |
-8.6 a 0.0 b |
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| M06-2X | a | -16.4 a 0.0 b |
-16.0 a 0.0 b |
-20.0 a 0.0 b |
-15.2 a 0.0 b |
-15.3 a 0.0 b |
a | -11.3 a 0.0 b |
-11.6 a 0.0 b |
-12.4 a 0.0 b |
-11.9 a 0.0 b |
-10.7 a 0.0 b |
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| PBEPBE | -4.0 a 0.0 b |
-13.7 a 0.0 b |
-12.8 a 0.0 b |
-17.4 a 0.0 b |
-12.9 a 0.0 b |
-13.0 a 0.0 b |
-16.5 a 0.0 b |
-10.2 a 0.0 b |
-10.5 a 0.0 b |
-11.0 a 0.0 b |
-10.6 a 0.0 b |
-9.7 a 0.0 b |
|||||
| HSEh1PBE | -3.9 a 0.0 b |
-13.7 a 0.0 b |
-12.5 a 0.0 b |
-17.5 a 0.0 b |
-12.5 a 0.0 b |
-12.6 a 0.0 b |
-9.8 a 0.0 b |
-10.1 a 0.0 b |
-10.7 a 0.0 b |
-10.5 a 0.0 b |
-9.3 a 0.0 b |
||||||
| TPSSh | -11.6 a 0.0 b |
-15.1 a 0.0 b |
-9.7 a 0.0 b |
-8.3 a 0.0 b |
|||||||||||||
| wB97X-D | -11.3 a 0.0 b |
-12.1 a 0.0 b |
-15.7 a 0.0 b |
-9.6 a 0.0 b |
-9.4 a 0.0 b |
-15.7 a 0.0 b |
-8.9 a 0.0 b |
-9.0 a 0.0 b |
|||||||||
| B97D3 | -14.2 a 0.0 b |
-14.3 a 0.0 b |
-17.9 a 0.0 b |
-11.8 a 0.0 b |
-11.5 a 0.0 b |
-11.6 a 0.0 b |
-11.1 a 0.0 b |
-11.2 a 0.0 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-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | -4.2 a 0.0 b |
-12.3 a 0.0 b |
-14.7 a 0.0 b |
-16.7 a 0.0 b |
-15.7 a 0.0 b |
-15.3 a 0.0 b |
-19.6 a 0.0 b |
-13.4 a 0.0 b |
-12.8 a 0.0 b |
-14.6 a 0.0 b |
-13.7 a 0.0 b |
-12.9 a 0.0 b |
-13.4 a 0.0 b |
-15.2 a 0.0 b |
||
| MP2=FULL | -4.2 a 0.0 b |
-12.4 a 0.0 b |
-15.0 a 0.0 b |
-17.0 a 0.0 b |
-16.3 a 0.0 b |
-15.9 a 0.0 b |
-20.3 a 0.0 b |
-13.8 a 0.0 b |
-13.2 a 0.0 b |
-17.2 a 0.0 b |
-13.2 a 0.0 b |
-14.7 a 0.0 b |
|||||
| MP3 | -13.2 a 0.0 b |
a | |||||||||||||||
| MP3=FULL | -13.7 a 0.0 b |
NC | |||||||||||||||
| MP4 | -12.2 a 0.0 b |
-15.1 a 0.0 b |
-11.9 a 0.0 b |
||||||||||||||
| Configuration interaction | CID | -11.2 a 0.0 b |
-11.8 a 0.0 b |
-15.5 a 0.0 b |
-12.4 a 0.0 b |
-9.5 a 0.0 b |
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| CISD | -11.3 a 0.0 b |
-11.8 a 0.0 b |
-15.7 a 0.0 b |
-12.6 a 0.0 b |
-9.6 a 0.0 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-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | -11.4 a 0.0 b |
-12.3 a 0.0 b |
0.0 b |
-13.5 a 0.0 b |
-13.1 a 0.0 b |
-17.2 a 0.0 b |
-10.9 a 0.0 b |
-10.3 a 0.0 b |
-11.9 a 0.0 b |
-10.6 a 0.0 b |
||||||
| QCISD(T) | -14.4 a 0.0 b |
-11.4 a 0.0 b |
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| Coupled Cluster | CCD | -11.3 a 0.0 b |
-12.3 a 0.0 b |
-15.4 a 0.0 b |
-13.1 a 0.0 b |
-12.7 a 0.0 b |
-16.8 a 0.0 b |
-10.5 a 0.0 b |
-9.9 a 0.0 b |
-11.6 a 0.0 b |
-10.2 a 0.0 b |
||||||
| CCSD | -13.4 a 0.0 b |
-10.5 a 0.0 b |
|||||||||||||||
| CCSD(T) | -14.4 a 0.0 b |
-11.4 a 0.0 b |
|||||||||||||||
| CCSD(T)=FULL | -14.9 a 0.0 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-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 | -6.4 a 0.0 b |
-7.7 a 0.0 b |
-8.2 a 0.0 b |
-8.2 a 0.0 b |
-6.5 a 0.0 b |
||||
| density functional | B3LYP | -8.5 a 0.0 b |
-9.8 a 0.0 b |
-10.0 a 0.0 b |
-10.7 a 0.0 b |
-8.5 a 0.0 b |
||||
| PBEPBE | -9.9 a 0.0 b |
|||||||||
| Moller Plesset perturbation | MP2 | -9.6 a 0.0 b |
-12.2 a 0.0 b |
-11.0 a 0.0 b |
-12.0 a 0.0 b |
-13.3 a 0.0 b |