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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 | CH2FCH2Cl | 762505 | Ethane, 1-chloro-2-fluoro- | ![]() |
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| b | CH3CHFCl | 1615754 | Ethane, 1-chloro-1-fluoro- | 0.0 | ![]() |
| composite | G3B3 | 22.5 a 0.0 b |
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| 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 | 25.8 a 0.0 b |
8.2 a 0.0 b |
10.3 a 0.0 b |
5.6 a 0.0 b |
14.5 a 0.0 b |
14.5 a 0.0 b |
12.5 a 0.0 b |
12.8 a 0.0 b |
12.5 a 0.0 b |
16.7 a 0.0 b |
12.3 a 0.0 b |
13.4 a 0.0 b |
14.3 a 0.0 b |
12.3 a 0.0 b |
13.9 a 0.0 b |
13.9 a 0.0 b |
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| density functional | LSDA | 53.2 a 0.0 b |
30.0 a 0.0 b |
29.5 a 0.0 b |
31.6 a 0.0 b |
31.6 a 0.0 b |
29.8 a 0.0 b |
30.0 a 0.0 b |
29.9 a 0.0 b |
31.9 a 0.0 b |
32.6 a 0.0 b |
30.3 a 0.0 b |
28.6 a 0.0 b |
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| BLYP | 48.6 a 0.0 b |
27.2 a 0.0 b |
24.1 a 0.0 b |
20.7 a 0.0 b |
24.5 a 0.0 b |
24.6 a 0.0 b |
20.7 a 0.0 b |
22.5 a 0.0 b |
22.5 a 0.0 b |
26.3 a 0.0 b |
24.8 a 0.0 b |
22.5 a 0.0 b |
20.2 a 0.0 b |
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| B1B95 | 26.5 a 0.0 b |
23.6 a 0.0 b |
24.8 a 0.0 b |
23.2 a 0.0 b |
41.4 a 0.0 b |
25.9 a 0.0 b |
27.4 a 0.0 b |
27.4 a 0.0 b |
28.6 a 0.0 b |
27.3 a 0.0 b |
22.1 a 0.0 b |
20.6 a 0.0 b |
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| B3LYP | 41.4 a 0.0 b |
22.5 a 0.0 b |
20.6 a 0.0 b |
17.5 a 0.0 b |
22.4 a 0.0 b |
22.6 a 0.0 b |
19.4 a 0.0 b |
20.7 a 0.0 b |
20.7 a 0.0 b |
24.3 a 0.0 b |
19.8 a 0.0 b |
21.1 a 0.0 b |
19.1 a 0.0 b |
20.1 a 0.0 b |
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| B3LYPultrafine | 22.5 a 0.0 b |
21.1 a 0.0 b |
20.1 a 0.0 b |
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| B3PW91 | 41.8 a 0.0 b |
22.7 a 0.0 b |
20.7 a 0.0 b |
18.5 a 0.0 b |
23.2 a 0.0 b |
23.4 a 0.0 b |
20.7 a 0.0 b |
21.6 a 0.0 b |
21.7 a 0.0 b |
24.8 a 0.0 b |
23.3 a 0.0 b |
22.1 a 0.0 b |
20.2 a 0.0 b |
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| mPW1PW91 | 40.3 a 0.0 b |
17.2 a 0.0 b |
20.4 a 0.0 b |
18.2 a 0.0 b |
18.7 a 0.0 b |
18.8 a 0.0 b |
16.4 a 0.0 b |
17.3 a 0.0 b |
21.7 a 0.0 b |
24.7 a 0.0 b |
18.7 a 0.0 b |
17.8 a 0.0 b |
20.3 a 0.0 b |
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| M06-2X | 16.6 a 0.0 b |
22.9 a 0.0 b |
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| PBEPBE | 49.8 a 0.0 b |
28.7 a 0.0 b |
25.4 a 0.0 b |
23.6 a 0.0 b |
26.8 a 0.0 b |
27.0 a 0.0 b |
24.1 a 0.0 b |
25.3 a 0.0 b |
25.4 a 0.0 b |
28.1 a 0.0 b |
27.2 a 0.0 b |
25.4 a 0.0 b |
23.5 a 0.0 b |
24.3 a 0.0 b |
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| PBEPBEultrafine | 26.9 a 0.0 b |
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| PBE1PBE | 23.9 a 0.0 b |
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| HSEh1PBE | 22.7 a 0.0 b |
23.8 a 0.0 b |
21.5 a 0.0 b |
22.8 a 0.0 b |
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| TPSSh | 21.9 a 0.0 b |
18.9 a 0.0 b |
20.4 a 0.0 b |
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| wB97X-D | 19.1 a 0.0 b |
22.1 a 0.0 b |
19.7 a 0.0 b |
20.7 a 0.0 b |
20.1 a 0.0 b |
-16.4 a 0.0 b |
21.2 a 0.0 b |
20.5 a 0.0 b |
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| B97D3 | 22.5 a 0.0 b |
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| 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 | 30.4 a 0.0 b |
18.5 a 0.0 b |
18.8 a 0.0 b |
15.3 a 0.0 b |
24.0 a 0.0 b |
23.8 a 0.0 b |
23.1 a 0.0 b |
21.6 a 0.0 b |
26.2 a 0.0 b |
21.6 a 0.0 b |
23.2 a 0.0 b |
22.4 a 0.0 b |
21.1 a 0.0 b |
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| MP2=FULL | 18.6 a 0.0 b |
24.4 a 0.0 b |
24.1 a 0.0 b |
23.1 a 0.0 b |
23.4 a 0.0 b |
21.8 a 0.0 b |
23.3 a 0.0 b |
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| MP3 | 21.1 a 0.0 b |
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| MP3=FULL | 21.5 a 0.0 b |
20.2 a 0.0 b |
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| B2PLYP | 22.6 a 0.0 b |
21.3 a 0.0 b |
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| Configuration interaction | CID | 19.4 a 0.0 b |
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| CISD | 19.7 a 0.0 b |
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| 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 | 15.4 a 0.0 b |
21.3 a 0.0 b |
20.4 a 0.0 b |
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| Coupled Cluster | CCD | 20.5 a 0.0 b |
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| 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 | 0.3 a 0.0 b |
10.1 a 0.0 b |
2.0 a 0.0 b |
11.8 a 0.0 b |
1.1 a 0.0 b |
1.0 a 0.0 b |
14.0 a 0.0 b |
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| density functional | B3LYP | 11.1 a 0.0 b |
17.0 a 0.0 b |
12.7 a 0.0 b |
18.8 a 0.0 b |
13.8 a 0.0 b |
13.9 a 0.0 b |
20.5 a 0.0 b |
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| PBEPBE | 24.7 a 0.0 b |
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| Moller Plesset perturbation | MP2 | 9.6 a 0.0 b |
19.2 a 0.0 b |
11.4 a 0.0 b |
21.3 a 0.0 b |
11.8 a 0.0 b |
11.1 a 0.0 b |
21.9 a 0.0 b |