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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 | C3H3NO | 288142 | Isoxazole | 94.2 | ![]() |
| b | C3H3NO | 288426 | Oxazole | 0.0 | ![]() |
| composite | G2 | 96.1 a 0.0 b |
|---|---|---|
| G3 | 95.4 a 0.0 b |
|
| G3B3 | 94.9 a 0.0 b |
|
| G4 | NC 0.0 b |
|
| CBS-Q | 95.4 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-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 54.1 a 0.0 b |
104.2 a 0.0 b |
104.2 a 0.0 b |
98.4 a 0.0 b |
115.1 a 0.0 b |
115.3 a 0.0 b |
116.1 a 0.0 b |
116.4 a 0.0 b |
117.0 a 0.0 b |
115.6 a 0.0 b |
115.8 a 0.0 b |
115.3 a 0.0 b |
116.0 a 0.0 b |
113.5 a 0.0 b |
116.5 a 0.0 b |
116.4 a 0.0 b |
|
| density functional | BLYP | 26.2 a 0.0 b |
67.9 a 0.0 b |
67.9 a 0.0 b |
63.7 a 0.0 b |
80.1 a 0.0 b |
80.1 a 0.0 b |
81.6 a 0.0 b |
84.0 a 0.0 b |
84.0 a 0.0 b |
82.1 a 0.0 b |
83.0 a 0.0 b |
81.0 a 0.0 b |
82.5 a 0.0 b |
||||
| B1B95 | 39.3 a 0.0 b |
85.0 a 0.0 b |
85.0 a 0.0 b |
80.4 a 0.0 b |
95.7 a 0.0 b |
95.7 a 0.0 b |
96.6 a 0.0 b |
99.5 a 0.0 b |
99.6 a 0.0 b |
96.5 a 0.0 b |
98.1 a 0.0 b |
96.6 a 0.0 b |
97.0 a 0.0 b |
94.8 a 0.0 b |
97.3 a 0.0 b |
|||
| B3LYP | 35.1 a 0.0 b |
79.5 a 0.0 b |
79.5 a 0.0 b |
75.2 a 0.0 b |
90.7 a 0.0 b |
90.7 a 0.0 b |
92.1 a 0.0 b |
94.2 a 0.0 b |
94.4 a 0.0 b |
92.1 a 0.0 b |
93.4 a 0.0 b |
91.3 a 0.0 b |
92.9 a 0.0 b |
90.3 a 0.0 b |
93.1 a 0.0 b |
|||
| B3LYPultrafine | 79.5 a 0.0 b |
90.7 a 0.0 b |
90.7 a 0.0 b |
92.1 a 0.0 b |
94.3 a 0.0 b |
93.4 a 0.0 b |
91.3 a 0.0 b |
92.9 a 0.0 b |
90.3 a 0.0 b |
93.1 a 0.0 b |
||||||||
| B3PW91 | 35.3 a 0.0 b |
80.9 a 0.0 b |
80.9 a 0.0 b |
76.5 a 0.0 b |
91.3 a 0.0 b |
91.3 a 0.0 b |
92.4 a 0.0 b |
95.2 a 0.0 b |
95.4 a 0.0 b |
92.3 a 0.0 b |
93.7 a 0.0 b |
92.2 a 0.0 b |
92.9 a 0.0 b |
|||||
| mPW1PW91 | 37.1 a 0.0 b |
83.2 a 0.0 b |
83.2 a 0.0 b |
78.4 a 0.0 b |
93.2 a 0.0 b |
93.2 a 0.0 b |
94.3 a 0.0 b |
96.9 a 0.0 b |
97.2 a 0.0 b |
94.1 a 0.0 b |
95.4 a 0.0 b |
94.1 a 0.0 b |
94.6 a 0.0 b |
92.3 a 0.0 b |
94.8 a 0.0 b |
|||
| M06-2X | 46.6 a 0.0 b |
94.7 a 0.0 b |
94.7 a 0.0 b |
89.4 a 0.0 b |
102.9 a 0.0 b |
103.0 a 0.0 b |
103.8 a 0.0 b |
106.8 a 0.0 b |
107.0 a 0.0 b |
103.8 a 0.0 b |
106.0 a 0.0 b |
103.7 a 0.0 b |
105.3 a 0.0 b |
101.7 a 0.0 b |
105.5 a 0.0 b |
|||
| PBEPBE | 27.8 a 0.0 b |
71.1 a 0.0 b |
71.1 a 0.0 b |
66.5 a 0.0 b |
81.7 a 0.0 b |
81.7 a 0.0 b |
82.9 a 0.0 b |
86.0 a 0.0 b |
86.1 a 0.0 b |
83.0 a 0.0 b |
84.7 a 0.0 b |
83.0 a 0.0 b |
83.7 a 0.0 b |
81.2 a 0.0 b |
83.8 a 0.0 b |
|||
| PBEPBEultrafine | 71.2 a 0.0 b |
81.7 a 0.0 b |
81.7 a 0.0 b |
82.9 a 0.0 b |
86.0 a 0.0 b |
84.7 a 0.0 b |
83.0 a 0.0 b |
83.7 a 0.0 b |
81.2 a 0.0 b |
83.9 a 0.0 b |
||||||||
| PBE1PBE | 37.0 a 0.0 b |
83.3 a 0.0 b |
83.3 a 0.0 b |
78.2 a 0.0 b |
92.7 a 0.0 b |
92.7 a 0.0 b |
93.7 a 0.0 b |
96.5 a 0.0 b |
96.7 a 0.0 b |
93.5 a 0.0 b |
95.1 a 0.0 b |
93.7 a 0.0 b |
94.2 a 0.0 b |
91.8 a 0.0 b |
94.5 a 0.0 b |
|||
| HSEh1PBE | 36.6 a 0.0 b |
83.0 a 0.0 b |
83.0 a 0.0 b |
77.9 a 0.0 b |
92.5 a 0.0 b |
92.5 a 0.0 b |
96.2 a 0.0 b |
96.4 a 0.0 b |
93.3 a 0.0 b |
94.9 a 0.0 b |
93.3 a 0.0 b |
94.0 a 0.0 b |
91.5 a 0.0 b |
94.3 a 0.0 b |
||||
| TPSSh | 73.5 a 0.0 b |
73.5 a 0.0 b |
69.6 a 0.0 b |
86.6 a 0.0 b |
86.6 a 0.0 b |
87.9 a 0.0 b |
90.3 a 0.0 b |
89.1 a 0.0 b |
87.4 a 0.0 b |
88.2 a 0.0 b |
86.0 a 0.0 b |
88.4 a 0.0 b |
||||||
| wB97X-D | 84.6 a 0.0 b |
94.3 a 0.0 b |
95.4 a 0.0 b |
97.9 a 0.0 b |
96.4 a 0.0 b |
81.2 a 0.0 b |
95.7 a 0.0 b |
96.1 a 0.0 b |
||||||||||
| B97D3 | 70.3 a 0.0 b |
82.8 a 0.0 b |
84.0 a 0.0 b |
86.4 a 0.0 b |
86.6 a 0.0 b |
85.1 a 0.0 b |
84.4 a 0.0 b |
84.8 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-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 39.8 a 0.0 b |
77.3 a 0.0 b |
77.3 a 0.0 b |
71.7 a 0.0 b |
93.9 a 0.0 b |
93.9 a 0.0 b |
94.2 a 0.0 b |
98.8 a 0.0 b |
99.6 a 0.0 b |
96.9 a 0.0 b |
97.3 a 0.0 b |
96.7 a 0.0 b |
97.0 a 0.0 b |
93.3 a 0.0 b |
|||
| MP2=FULL | 39.7 a 0.0 b |
77.4 a 0.0 b |
77.4 a 0.0 b |
71.8 a 0.0 b |
94.6 a 0.0 b |
94.6 a 0.0 b |
94.8 a 0.0 b |
99.1 a 0.0 b |
99.9 a 0.0 b |
98.3 a 0.0 b |
97.7 a 0.0 b |
97.0 a 0.0 b |
97.9 a 0.0 b |
94.2 a 0.0 b |
96.3 a 0.0 b |
|||
| MP3 | 98.5 a 0.0 b |
99.1 a 0.0 b |
100.7 a 0.0 b |
99.8 a 0.0 b |
||||||||||||||
| MP3=FULL | 99.2 a 0.0 b |
99.7 a 0.0 b |
||||||||||||||||
| B2PLYP | 36.9 a 0.0 b |
77.6 a 0.0 b |
77.6 a 0.0 b |
72.7 a 0.0 b |
91.6 a 0.0 b |
91.6 a 0.0 b |
92.5 a 0.0 b |
95.4 a 0.0 b |
93.4 a 0.0 b |
94.2 a 0.0 b |
92.8 a 0.0 b |
93.8 a 0.0 b |
90.6 a 0.0 b |
93.6 a 0.0 b |
||||
| B2PLYP=FULL | 36.9 a 0.0 b |
77.7 a 0.0 b |
77.7 a 0.0 b |
72.7 a 0.0 b |
91.8 a 0.0 b |
91.8 a 0.0 b |
92.7 a 0.0 b |
95.5 a 0.0 b |
95.8 a 0.0 b |
93.8 a 0.0 b |
94.3 a 0.0 b |
92.9 a 0.0 b |
94.1 a 0.0 b |
90.9 a 0.0 b |
93.7 a 0.0 b |
|||
| Configuration interaction | CID | 90.8 a 0.0 b |
90.8 a 0.0 b |
86.5 a 0.0 b |
105.7 a 0.0 b |
108.8 a 0.0 b |
||||||||||||
| CISD | 89.6 a 0.0 b |
89.6 a 0.0 b |
85.2 a 0.0 b |
105.0 a 0.0 b |
108.2 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-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 78.6 a 0.0 b |
78.6 a 0.0 b |
74.8 a 0.0 b |
95.5 a 0.0 b |
95.7 a 0.0 b |
96.2 a 0.0 b |
99.2 a 0.0 b |
100.2 a 0.0 b |
98.9 a 0.0 b |
98.3 a 0.0 b |
97.3 a 0.0 b |
99.3 a 0.0 b |
94.8 a 0.0 b |
||||
| QCISD(T) | 91.9 a 0.0 b |
94.4 a 0.0 b |
94.0 a 0.0 b |
94.9 a 0.0 b |
||||||||||||||
| Coupled Cluster | CCD | 84.1 a 0.0 b |
84.1 a 0.0 b |
80.8 a 0.0 b |
99.3 a 0.0 b |
99.4 a 0.0 b |
99.9 a 0.0 b |
102.7 a 0.0 b |
103.5 a 0.0 b |
102.2 a 0.0 b |
101.7 a 0.0 b |
100.9 a 0.0 b |
102.6 a 0.0 b |
98.5 a 0.0 b |
||||
| CCSD | 96.9 a 0.0 b |
99.6 a 0.0 b |
98.6 a 0.0 b |
100.5 a 0.0 b |
||||||||||||||
| CCSD=FULL | 97.6 a 0.0 b |
100.0 a 0.0 b |
99.0 a 0.0 b |
97.0 a 0.0 b |
||||||||||||||
| CCSD(T) | 92.1 a 0.0 b |
95.4 a 0.0 b |
||||||||||||||||
| CCSD(T)=FULL | 92.8 a 0.0 b |
95.3 a 0.0 b |
94.6 a 0.0 b |
96.4 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-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 | 97.1 a 0.0 b |
119.1 a 0.0 b |
93.7 a 0.0 b |
115.4 a 0.0 b |
93.3 a 0.0 b |
93.2 a 0.0 b |
116.4 a 0.0 b |
||
| density functional | B3LYP | 76.6 a 0.0 b |
96.3 a 0.0 b |
72.4 a 0.0 b |
92.0 a 0.0 b |
74.3 a 0.0 b |
74.3 a 0.0 b |
93.3 a 0.0 b |
||
| PBEPBE | 84.1 a 0.0 b |
|||||||||
| Moller Plesset perturbation | MP2 | 70.8 a 0.0 b |
98.5 a 0.0 b |
67.5 a 0.0 b |
94.0 a 0.0 b |
68.1 a 0.0 b |
67.8 a 0.0 b |
97.4 a 0.0 b |