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 | CH2CHSCHCH2 | 627510 | Divinyl sulfide | ||
b | C4H6S | 1120598 | Thiophene, 2,3-dihydro- | 4.3 | |
c | C4H6S | 1708323 | Thiophene, 2,5-dihydro- | 0.0 |
composite | G3B3 | 64.2 a -1.3 b 0.0 c |
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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 | 188.4 a -6.5 b 0.0 c |
99.6 a 12.2 b 0.0 c |
77.3 a 1.3 b 0.0 c |
91.9 a 14.8 b 0.0 c |
86.0 a 5.9 b 0.0 c |
84.6 a 6.1 b 0.0 c |
75.4 a 5.3 b 0.0 c |
81.5 a 7.4 b 0.0 c |
78.4 a 7.6 b 0.0 c |
82.6 a 5.9 b 0.0 c |
71.0 a 4.9 b 0.0 c |
76.2 a 6.2 b 0.0 c |
80.2 a 6.0 b 0.0 c |
73.7 a 5.9 b 0.0 c |
81.6 a 7.3 b 0.0 c |
73.4 a 5.9 b 0.0 c |
5.8 b 0.0 c |
density functional | LSDA | 158.0 a -24.4 b 0.0 c |
-199.7 a 2.6 b 0.0 c |
110.3 a -7.9 b 0.0 c |
122.7 a 4.4 b 0.0 c |
114.0 a -4.4 b 0.0 c |
112.1 a -4.3 b 0.0 c |
104.4 a -6.0 b 0.0 c |
108.6 a -4.5 b 0.0 c |
103.9 a -4.3 b 0.0 c |
109.4 a -5.2 b 0.0 c |
107.9 a -6.0 b 0.0 c |
98.1 a -5.7 b 0.0 c |
107.1 a -4.8 b 0.0 c |
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BLYP | 110.8 a -20.9 b 0.0 c |
86.0 a 5.9 b 0.0 c |
64.4 a -4.0 b 0.0 c |
72.6 a 7.5 b 0.0 c |
64.9 a -0.2 b 0.0 c |
63.1 a -0.2 b 0.0 c |
53.9 a -1.5 b 0.0 c |
58.5 a 0.2 b 0.0 c |
59.1 a -1.2 b 0.0 c |
58.4 a -2.0 b 0.0 c |
46.5 a -1.6 b 0.0 c |
54.5 a -1.3 b 0.0 c |
||||||
B1B95 | 145.4 a -17.3 b 0.0 c |
92.6 a -5.1 b 0.0 c |
102.6 a 7.2 b 0.0 c |
94.0 a -0.9 b 0.0 c |
92.3 a -1.0 b 0.0 c |
84.6 a -2.2 b 0.0 c |
90.9 a -0.7 b 0.0 c |
86.6 a -0.5 b 0.0 c |
91.9 a -1.5 b 0.0 c |
86.9 a -1.9 b 0.0 c |
81.9 a -1.6 b 0.0 c |
90.9 a 1.5 b 0.0 c |
81.8 a 0.0 c |
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B3LYP | 136.5 a -16.9 b 0.0 c |
98.7 a 7.3 b 0.0 c |
76.4 a -3.1 b 0.0 c |
86.7 a 9.1 b 0.0 c |
79.1 a 0.9 b 0.0 c |
77.3 a 1.0 b 0.0 c |
68.7 a -0.2 b 0.0 c |
73.0 a 1.5 b 0.0 c |
69.0 a 1.6 b 0.0 c |
73.3 a 0.1 b 0.0 c |
58.6 a -1.2 b 0.0 c |
64.5 a 0.4 b 0.0 c |
72.9 a -0.4 b 0.0 c |
61.7 a -0.2 b 0.0 c |
71.0 a 0.4 b 0.0 c |
61.7 a -0.0 b 0.0 c |
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B3LYPultrafine | 79.2 a 1.0 b 0.0 c |
68.8 a -0.2 b 0.0 c |
61.8 a -0.2 b 0.0 c |
61.8 a 0.0 b 0.0 c |
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B3PW91 | 147.4 a -17.6 b 0.0 c |
113.8 a 6.0 b 0.0 c |
91.3 a -4.4 b 0.0 c |
101.3 a 8.0 b 0.0 c |
93.8 a -0.2 b 0.0 c |
91.8 a -0.1 b 0.0 c |
84.9 a -1.2 b 0.0 c |
89.3 a 0.4 b 0.0 c |
85.2 a 0.6 b 0.0 c |
88.9 a -0.8 b 0.0 c |
88.6 a -1.1 b 0.0 c |
79.8 a -0.9 b 0.0 c |
88.3 a -0.2 b 0.0 c |
|||||
mPW1PW91 | 156.1 a -16.8 b 0.0 c |
114.6 a 6.1 b 0.0 c |
96.8 a -4.4 b 0.0 c |
107.0 a 8.2 b 0.0 c |
94.7 a -0.1 b 0.0 c |
92.7 a -0.0 b 0.0 c |
85.4 a -1.2 b 0.0 c |
90.5 a 0.5 b 0.0 c |
91.0 a 0.8 b 0.0 c |
94.7 a -0.6 b 0.0 c |
89.2 a -0.9 b 0.0 c |
80.9 a -5.4 b 0.0 c |
94.0 a 0.1 b 0.0 c |
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M06-2X | 91.0 a -2.7 b 0.0 c |
90.7 a -0.5 b 0.0 c |
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PBEPBE | 130.2 a -22.5 b 0.0 c |
109.9 a 3.9 b 0.0 c |
87.6 a -6.2 b 0.0 c |
95.3 a 5.8 b 0.0 c |
87.5 a -2.2 b 0.0 c |
85.5 a -2.2 b 0.0 c |
77.5 a -3.6 b 0.0 c |
83.0 a -1.9 b 0.0 c |
78.8 a -1.7 b 0.0 c |
82.7 a -3.0 b 0.0 c |
81.5 a -3.7 b 0.0 c |
72.5 a -3.4 b 0.0 c |
80.3 a -2.8 b 0.0 c |
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PBEPBEultrafine | 87.5 a -2.2 b 0.0 c |
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PBE1PBE | 102.3 a -0.5 b 0.0 c |
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HSEh1PBE | 119.7 a 6.0 b 0.0 c |
99.5 a -0.4 b 0.0 c |
89.9 a -1.5 b 0.0 c |
84.8 a -1.2 b 0.0 c |
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TPSSh | 87.3 a -1.0 b 0.0 c |
78.3 a -2.0 b 0.0 c |
83.0 a -1.3 b 0.0 c |
74.0 a -1.5 b 0.0 c |
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wB97X-D | 91.9 a -3.7 b 0.0 c |
96.4 a 0.6 b 0.0 c |
-0.1 b 0.0 c |
87.1 a 1.5 b 0.0 c |
84.6 a 0.4 b 0.0 c |
51.3 a -0.1 b 0.0 c |
82.9 a 0.2 b 0.0 c |
83.1 a 0.4 b 0.0 c |
||||||||||
B97D3 | 91.8 a 4.7 b 0.0 c |
70.2 a -1.8 b 0.0 c |
60.7 a -3.0 b 0.0 c |
62.2 a -1.1 b 0.0 c |
-3.9 b 0.0 c |
57.5 a -2.3 b 0.0 c |
55.0 a -2.8 b 0.0 c |
55.0 a -2.6 b 0.0 c |
||||||||||
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 | 139.9 a -10.7 b 0.0 c |
92.2 a 7.1 b 0.0 c |
72.5 a -3.0 b 0.0 c |
85.3 a 9.5 b 0.0 c |
93.1 a -2.0 b 0.0 c |
92.6 a -2.2 b 0.0 c |
90.4 a -3.3 b 0.0 c |
90.3 a -3.1 b 0.0 c |
96.2 a -2.9 b 0.0 c |
85.9 a -3.3 b 0.0 c |
88.8 a -3.8 b 0.0 c |
86.9 a -3.0 b 0.0 c |
89.5 a 0.0 c |
88.3 a 0.0 c |
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MP2=FULL | 92.4 a 0.0 c |
72.6 a 0.0 c |
85.4 a 0.0 c |
93.2 a -2.4 b 0.0 c |
92.7 a -2.5 b 0.0 c |
82.2 a -4.2 b 0.0 c |
91.4 a -3.5 b 0.0 c |
91.4 a -3.3 b 0.0 c |
88.7 a 0.0 c |
88.8 a 0.0 c |
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MP3 | 91.0 a 0.7 b 0.0 c |
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MP3=FULL | 91.1 a 0.4 b 0.0 c |
80.7 a -1.0 b 0.0 c |
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B2PLYP | 84.3 a 0.0 b 0.0 c |
70.5 a -1.0 b 0.0 c |
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Configuration interaction | CID | 97.1 a 0.0 c |
79.1 a 0.0 c |
90.5 a 0.0 c |
95.7 a 2.4 b 0.0 c |
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CISD | 96.2 a 0.0 c |
78.1 a 0.0 c |
89.5 a 0.0 c |
94.8 a 2.2 b 0.0 c |
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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 | 83.6 a 7.6 b 0.0 c |
66.3 a 0.0 c |
76.2 a 0.0 c |
84.7 a 0.0 c |
83.8 a 0.1 b 0.0 c |
75.1 a 0.0 c |
83.6 a 0.0 c |
80.8 a 0.0 c |
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Coupled Cluster | CCD | 86.2 a 0.0 c |
69.3 a 0.0 c |
79.2 a 0.0 c |
88.3 a 0.0 c |
87.7 a 0.0 c |
78.7 a 0.0 c |
86.4 a 0.0 c |
84.0 a 0.0 c |
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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 | 102.0 a 12.0 b 0.0 c |
98.2 a 2.8 b 0.0 c |
98.3 a 14.4 b 0.0 c |
86.9 a 5.2 b 0.0 c |
93.7 a 15.0 b 0.0 c |
95.6 a 15.8 b 0.0 c |
70.8 a 5.1 b 0.0 c |
||
density functional | B1B95 | 112.0 a 3.3 b 0.0 c |
105.2 a -6.0 b 0.0 c |
|||||||
B3LYP | 93.5 a 5.6 b 0.0 c |
86.7 a -3.1 b 0.0 c |
87.5 a 7.7 b 0.0 c |
76.3 a -0.8 b 0.0 c |
87.2 a 8.4 b 0.0 c |
86.9 a 8.5 b 0.0 c |
-1.3 b 0.0 c |
|||
PBEPBE | 69.0 a -4.6 b 0.0 c |
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Moller Plesset perturbation | MP2 | 92.1 a 6.9 b 0.0 c |
104.0 a -4.9 b 0.0 c |
87.1 a 9.0 b 0.0 c |
92.6 a -3.9 b 0.0 c |
82.5 a 9.4 b 0.0 c |
84.7 a 10.7 b 0.0 c |
-4.2 b 0.0 c |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | -2.9 b 0.0 c |
77.6 b 0.0 c |
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MP2FC// B3LYP/6-31G* | -2.9 b 0.0 c |
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MP2FC// MP2FC/6-31G* | -5.1 b 0.0 c |
-3.9 b 0.0 c |
-1.4 b 0.0 c |
-2.3 b 0.0 c |
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MP4// HF/6-31G* | -0.6 b 0.0 c |
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MP4// MP2/6-31G* | -1.0 b 0.0 c |
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Coupled Cluster | CCSD// HF/6-31G* | -0.6 b 0.0 c |
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CCSD(T)// HF/6-31G* | -2.0 b 0.0 c |
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CCSD// MP2FC/6-31G* | -0.9 b 0.0 c |
1.7 b 0.0 c |
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CCSD(T)// MP2FC/6-31G* | -2.8 b 0.0 c |
-0.0 b 0.0 c |