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 | C5H12S | 110667 | 1-Pentanethiol | ||
b | C5H12S | 541311 | 1-Butanethiol, 3-methyl- | ||
c | C5H12S | 628295 | Butane, 1-(methylthio)- | ||
d | C5H12S | 1679089 | 1-Propanethiol, 2,2-dimethyl- | ||
e | C5H12S | 1679090 | 2-Butanethiol, 2-methyl- | ||
f | C5H12S | 1878188 | 1-Butanethiol, 2-methyl- | ||
g | C5H12S | 2084186 | 2-Butanethiol, 3-methyl- | ||
h | C5H12S | 4110503 | Ethyl propyl sulfide | 14.7 | |
i | C5H12S | 5145993 | Propane, 2-(ethylthio)- | ||
j | C5H12S | 6163640 | Propane, 2-methyl-2-(methylthio)- | 0.0 |
composite | G1 | NC NC |
---|---|---|
G2MP2 | NC NC |
|
G3B3 | 11.8 b 9.6 f -0.2 g 16.0 i 0.0 j |
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 | 6.2 a 13.3 b -7.4 c 7.9 d 12.1 f 14.3 g -4.9 h 1.2 i 0.0 j |
19.9 a 21.9 b 17.4 c 8.1 d 19.9 f 13.7 g 14.4 h 10.0 i 0.0 j |
7.2 a 9.6 b 9.7 c -3.2 d 8.1 f 5.8 g 9.5 h 9.4 i 0.0 j |
5.6 a 11.6 b 5.0 c 6.0 d 11.1 f 9.1 g 2.8 h 3.3 i 0.0 j |
-6.0 a 1.4 b -2.8 c -1.4 d 2.0 f 2.9 g -3.4 h 1.0 i 0.0 j |
-10.8 a -3.6 b -2.3 c -6.7 d -3.2 f -2.3 g -2.7 h 1.3 i 0.0 j |
-10.9 a -3.7 b -2.0 c -7.2 d -3.3 f -2.8 g -2.5 h 1.5 i 0.0 j |
-4.7 a 2.4 b -1.7 c -1.0 d 3.2 f 3.6 g -2.7 h 1.3 i 0.0 j |
-12.7 a -5.9 b -1.1 c -9.4 d -5.5 f -4.9 g -1.8 h 1.5 i 0.0 j |
-11.6 a -4.1 b -3.2 c -6.5 d -3.5 f -2.6 g -3.6 h 0.8 i 0.0 j |
-11.3 a -3.8 b -2.6 c -6.7 d -3.5 f -2.7 g -2.9 h 1.4 i 0.0 j |
-12.1 a -4.7 b -2.0 c -8.1 d -4.4 f -3.8 g -2.8 h 1.4 i 0.0 j |
-15.8 a -8.4 b -1.0 c -12.3 d -8.5 f -8.3 g -1.2 h 1.6 i 0.0 j |
-12.6 a -4.5 b -3.7 c -6.8 d -4.2 f -3.0 g -4.0 h 0.7 i 0.0 j |
-16.4 a -8.7 b -1.4 c -12.0 d -8.5 f -8.2 g -2.3 h 1.2 i 0.0 j |
-12.9 a -4.8 b -4.0 c -6.8 d -4.3 f -3.1 g -4.3 h 0.6 i 0.0 j |
-4.8 b -4.3 f -3.1 g 0.6 i 0.0 j |
density functional | LSDA | 33.6 b 12.2 c 29.5 f 24.8 g 14.6 h 9.2 i 0.0 j |
32.2 b 43.4 c 0.6 d 26.0 f 9.3 g 38.8 h 19.5 i 0.0 j |
24.2 b 34.6 c -0.6 d 18.8 f 5.9 g 33.3 h 19.2 i 0.0 j |
24.1 b 30.2 c 0.9 d 19.6 f 6.7 g 27.1 h 14.4 i 0.0 j |
18.7 b 23.9 c 2.5 d 15.1 f 4.7 g 22.3 h 13.3 i 0.0 j |
15.0 b 24.4 c -1.7 d 11.1 f 0.7 g 23.2 h 13.7 i 0.0 j |
15.6 b 25.0 c -2.2 d 11.7 f 0.7 g 23.3 h 14.2 i 0.0 j |
18.0 b 26.1 c 0.2 d 14.9 f 3.8 g 23.6 h 13.8 i 0.0 j |
12.7 b 27.7 c -5.9 d 8.8 f -2.3 g 25.5 h 14.7 i 0.0 j |
14.9 b 25.7 c -3.0 d 10.7 f -0.0 g 24.3 h 14.9 i 0.0 j |
8.9 b 24.7 c 4.3 f -6.1 g 23.6 h 13.4 i 0.0 j |
12.7 b 24.1 c -4.7 d 8.3 f -1.6 g 22.5 h 13.9 i 0.0 j |
7.9 b 26.4 c -9.9 d 4.0 f -6.7 g 24.7 h 14.9 i 0.0 j |
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BLYP | 23.1 a 27.6 b -0.8 c 21.2 d 25.4 f 24.4 g 0.6 h 2.0 i 0.0 j |
22.2 a 24.6 b 16.8 c 14.6 d 14.8 g 13.0 h 7.3 i 0.0 j |
13.4 a 18.5 b 8.2 c 13.8 d 17.0 f 12.7 g 5.4 h 3.3 i 0.0 j |
5.1 a 10.7 b 2.6 c 6.4 d 9.9 f 7.5 g 1.1 h 1.8 i 0.0 j |
1.5 a 6.5 b 2.6 c 2.9 d 5.9 f 3.5 g 1.5 h 2.0 i 0.0 j |
1.4 a 7.2 b 2.9 c 3.0 d 6.5 f 3.8 g 1.2 h 2.0 i 0.0 j |
-0.7 a 4.8 b 3.4 c 0.5 d 4.1 f 1.7 g 1.4 h 1.6 i 0.0 j |
2.0 a 6.8 b 4.0 c 1.8 d 5.8 f 3.0 g 2.6 h 2.9 i 0.0 j |
-4.5 a 0.7 b 2.7 c -3.0 d -0.4 f -2.6 g 1.7 h 1.6 i 0.0 j |
-0.8 a 5.1 b 1.0 c 2.1 d 4.4 f 2.8 g -0.6 h 0.8 i 0.0 j |
-5.1 a 0.0 b 3.6 c -4.5 d -0.8 f -2.7 g 2.0 h 2.5 i 0.0 j |
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B1B95 | 19.2 a 23.6 b -1.2 c 16.5 d 22.1 f 19.7 g 0.5 h 3.1 i 0.0 j |
21.7 a 19.0 b 20.6 c 0.9 d 15.5 f 7.4 g 19.6 h 12.9 i 0.0 j |
18.2 a 19.9 b 14.9 c 11.4 d 18.2 f 11.4 g 11.9 h 6.6 i 0.0 j |
8.5 a 11.4 b 7.9 c 5.6 d 10.3 f 6.0 g 6.5 h 3.8 i 0.0 j |
5.1 a 7.9 b 8.4 c 0.8 d 6.6 f 2.2 g 7.1 h 4.3 i 0.0 j |
6.2 a 9.2 b 9.9 c 1.4 d 7.9 f 3.2 g 8.4 h 6.3 i 0.0 j |
10.1 a 12.9 b 10.1 c 4.6 d 11.6 f 6.7 g 8.0 h 4.9 i 0.0 j |
4.0 a 6.5 b 10.7 c -2.3 d 4.6 f -0.3 g 8.9 h 5.0 i 0.0 j |
4.6 a 7.5 b 7.8 c 0.0 d 6.1 f 1.8 g 6.7 h 3.9 i 0.0 j |
-1.5 a 1.9 b 8.1 c -5.7 d 0.1 f -4.2 g 7.0 h 4.5 i 0.0 j |
3.2 a 6.9 b 7.3 c -1.1 d 5.0 f 0.4 g 6.1 h 4.2 i 0.0 j |
-1.2 a 1.4 b 9.5 c -6.9 d -0.3 f -4.8 g 7.9 h 4.7 i 0.0 j |
||||||
B3LYP | 21.0 a 25.0 b -0.7 c 18.0 d 23.0 f 22.2 g 1.1 h 2.9 i 0.0 j |
23.4 a 24.1 b 19.6 c 11.6 d 21.4 f 13.6 g 15.9 h 9.3 i 0.0 j |
13.5 a 14.1 b 12.4 c 2.5 d 11.9 f 7.6 g 11.4 h 8.8 i 0.0 j |
12.6 a 16.9 b 9.2 c 10.8 d 15.5 f 10.8 g 6.5 h 4.3 i 0.0 j |
4.1 a 8.9 b 3.1 c 4.3 d 8.4 f 5.9 g 1.9 h 2.6 i 0.0 j |
0.3 a 4.8 b 3.4 c -0.0 d 4.3 f 1.7 g 2.4 h 3.0 i 0.0 j |
0.3 a 5.2 b 3.7 c -0.1 d 4.4 f 1.7 g 2.4 h 3.1 i 0.0 j |
4.3 a 9.2 b 3.7 c 4.3 d 8.9 f 6.3 g 1.7 h 2.4 i 0.0 j |
-1.5 a 3.0 b 4.8 c -2.8 d 2.3 f -0.5 g 3.1 h 3.1 i 0.0 j |
0.3 a 4.6 b 4.0 c -0.9 d 3.8 f 1.1 g 3.0 h 3.5 i 0.0 j |
-0.3 a 4.4 b 3.4 c -0.9 d 3.6 f 1.3 g 2.4 h 3.3 i 0.0 j |
-1.6 a 3.3 b 3.9 c -2.4 d 2.3 f 0.1 g 2.3 h 2.9 i 0.0 j |
-5.7 a -1.1 b 3.7 c -6.2 d -2.1 f -4.5 g 3.0 h 2.7 i 0.0 j |
-1.9 a 3.4 b 2.2 c -1.1 d 2.6 f 0.7 g 1.0 h 2.3 i 0.0 j |
-6.1 a -1.7 b 4.6 c -2.4 f -4.8 g 3.3 h 3.5 i 0.0 j |
-2.1 a 3.1 b 2.4 c -1.7 d 2.4 f 0.4 g 1.2 h 2.8 i 0.0 j |
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B3LYPultrafine | 4.1 a 9.4 b 3.3 c 4.5 d 8.5 f 6.2 g 2.2 h 2.8 i 0.0 j |
-2.3 a 3.4 b 2.5 c -1.2 d 2.4 f 0.6 g 1.5 h 2.8 i 0.0 j |
||||||||||||||||
B3PW91 | 17.8 a 23.1 b -2.6 c 16.7 d 21.2 f 21.0 g -0.9 h 2.1 i 0.0 j |
26.4 a 26.4 b 22.7 c 11.8 d 23.3 f 13.9 g 18.4 h 10.9 i 0.0 j |
16.8 a 16.1 b 15.1 c 2.5 d 14.2 f 8.5 g 13.7 h 10.4 i 0.0 j |
13.8 a 18.0 b 10.4 c 11.1 d 16.3 f 11.1 g 7.2 h 4.7 i 0.0 j |
5.6 a 10.4 b 4.0 c 5.0 d 9.7 f 6.7 g 2.5 h 3.2 i 0.0 j |
2.0 a 6.4 b 4.6 c 0.7 d 5.5 f 2.5 g 3.3 h 3.6 i 0.0 j |
2.0 a 6.8 b 5.1 c 0.4 d 5.6 f 2.2 g 3.6 h 3.8 i 0.0 j |
10.2 b 5.7 c 4.0 d 9.6 f 6.2 g 3.5 h 3.5 i 0.0 j |
0.4 a 4.3 b 6.8 c -3.1 d 3.1 f -0.3 g 5.0 h 4.2 i 0.0 j |
1.3 a 5.8 b 4.3 c 4.7 f 1.8 g 3.1 h 3.7 i 0.0 j |
-3.9 a 0.6 b 5.1 c -5.3 d -0.9 f -3.9 g 4.0 h 3.4 i 0.0 j |
-0.7 a 4.5 b 3.2 c -1.0 d 3.2 f 0.7 g 1.9 h 3.1 i 0.0 j |
-4.3 a 0.1 b 5.7 c -6.4 d -1.2 f -4.3 g 4.0 h 4.0 i 0.0 j |
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mPW1PW91 | 18.7 a 23.1 b -1.1 c 15.6 d 21.1 f 20.4 g 0.9 h 3.1 i 0.0 j |
28.7 a 27.1 b 25.6 c 10.7 d 13.6 g 21.4 h 12.5 i 0.0 j |
18.8 a 17.5 b 17.6 c 1.1 d 14.8 f 8.2 g 16.4 h 12.0 i 0.0 j |
15.4 a 18.7 b 12.4 c 10.1 d 16.8 f 10.9 g 9.4 h 6.0 i 0.0 j |
7.2 a 10.9 b 6.1 c 4.4 d 10.1 f 6.4 g 4.6 h 4.4 i 0.0 j |
3.5 a 6.9 b 6.7 c -0.1 d 5.9 f 2.1 g 5.5 h 4.8 i 0.0 j |
3.5 a 7.0 b 7.1 c -0.5 d 5.9 f 1.8 g 5.6 h 5.0 i 0.0 j |
7.3 a 10.7 b 7.7 c 3.2 d 9.9 f 5.9 g 5.7 h 4.8 i 0.0 j |
1.6 a 4.6 b 8.7 c -3.8 d 3.4 f -0.7 g 7.0 h 5.4 i 0.0 j |
2.5 a 6.3 b 6.0 c -0.9 d 5.0 f 1.6 g 4.9 h 4.6 i 0.0 j |
-2.3 a 1.2 b 7.3 c -6.1 d -0.5 f -4.2 g 6.2 h 0.0 j |
0.7 a 5.1 b 5.0 c -1.8 d 3.7 f 0.6 g 3.8 h 4.3 i 0.0 j |
-2.9 a 0.7 b 7.5 c -6.9 d -0.8 f -4.5 g 5.8 h 5.1 i 0.0 j |
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M06-2X | 31.7 a 22.6 b 28.1 c -5.0 d 19.0 f 7.7 g 25.0 h 23.9 i 0.0 j |
NC NC NC NC NC NC |
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PBEPBE | 24.0 a 27.3 b 1.8 c 19.1 d 24.8 f 23.0 g 3.5 h 3.6 i 0.0 j |
29.3 a 28.7 b 26.1 c 13.0 d 24.3 f 14.0 g 21.7 h 12.1 i 0.0 j |
20.5 a 19.3 b 18.6 c 3.4 d 16.0 f 8.6 g 17.1 h 11.6 i 0.0 j |
17.8 a 21.0 b 14.4 c 11.8 d 18.6 f 11.8 g 11.3 h 6.4 i 0.0 j |
10.3 a 13.7 b 8.2 c 12.0 f 7.6 g 6.6 h 4.9 i 0.0 j |
6.9 a 10.0 b 8.7 c 2.3 d 8.1 f 3.6 g 7.3 h 5.3 i 0.0 j |
6.9 a 10.5 b 9.1 c 2.0 d 8.6 f 3.6 g 7.4 h 5.5 i 0.0 j |
10.2 a 13.5 b 9.4 c 5.5 d 12.0 f 7.1 g 6.9 h 4.9 i 0.0 j |
5.1 a 7.7 b 10.6 c -5.3 d 5.9 f 0.8 g 8.5 h 5.6 i 0.0 j |
6.6 a 9.4 b 8.8 c 7.6 f 2.9 g 7.4 h 5.6 i 0.0 j |
1.0 a 4.0 b 9.0 c -3.4 d 1.6 f -2.8 g 7.8 h 5.0 i 0.0 j |
4.7 a 8.3 b 7.4 c 0.5 d 6.4 f 2.2 g 5.8 h 4.8 i 0.0 j |
0.5 a 3.5 b 9.7 c -4.7 d 1.2 f -3.2 g 7.8 h 5.7 i 0.0 j |
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PBEPBEultrafine | 10.5 a 13.9 b 8.3 c 6.5 d 12.3 f 7.5 g 7.0 h 5.0 i 0.0 j |
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PBE1PBE | 8.6 a 11.7 b 7.8 c 10.4 f 6.2 g 6.4 h 5.4 i 0.0 j |
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HSEh1PBE | 30.0 a 27.7 b 27.6 c 24.3 f 13.0 g 23.4 h 13.3 i 0.0 j |
9.0 a 11.7 b 8.2 c 10.7 f 6.2 g 6.8 h 5.5 i 0.0 j |
5.2 a 7.9 b 9.2 c 6.6 f 1.6 g 7.8 h 6.1 i 0.0 j |
2.7 a 5.8 b 7.3 c 4.4 f 0.2 g 6.2 h 5.5 i 0.0 j |
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TPSSh | 9.0 a 13.8 b 5.5 c 5.7 d 12.2 f 8.9 g 3.7 h 3.7 i 0.0 j |
5.2 a 9.9 b 6.3 c 8.1 f 4.3 g 4.5 h 4.2 i 0.0 j |
4.8 a 9.3 b 5.6 c 7.4 f 4.0 g 4.1 h 4.2 i 0.0 j |
2.5 a 7.9 b 4.3 c 5.9 f 3.0 g 2.8 h 3.5 i 0.0 j |
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wB97X-D | NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
5.4 a 2.8 b 12.4 c -4.6 d 5.1 f 2.0 g 13.8 h 8.8 i 0.0 j |
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B97D3 | NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
11.4 a 10.9 b 16.9 c 8.7 f 2.4 g 14.8 h 8.5 i 0.0 j |
12.9 a 12.5 b 15.5 c 10.3 f 4.3 g 14.0 h 8.9 i 0.0 j |
11.5 a 11.5 b 15.8 c -1.1 d 9.3 f 3.2 g 13.7 h 8.3 i 0.0 j |
11.2 a 11.5 b 14.2 c 9.3 f 3.8 g 12.4 h 7.9 i 0.0 j |
11.2 a 11.4 b 14.5 c -0.6 d 9.1 f 3.7 g 12.8 h 8.3 i 0.0 j |
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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 | 17.1 a 20.7 b 2.0 c 10.4 d 18.8 f 17.3 g 4.2 h 6.0 i 0.0 j |
36.6 a 32.4 b 31.7 c 9.6 d 29.2 f 17.4 g 29.4 h 17.9 i 0.0 j |
28.7 a 24.6 b 27.2 c 1.2 d 21.1 f 11.0 g 25.8 h 17.4 i 0.0 j |
27.2 a 26.0 b 23.0 c 8.7 d 23.9 f 14.4 g 20.8 h 13.0 i 0.0 j |
25.0 a 23.4 b 21.4 c 5.4 d 21.6 f 12.5 g 19.4 h 13.4 i 0.0 j |
16.7 a 14.7 b 21.3 c -2.9 d 12.9 f 3.8 g 19.2 h 12.9 i 0.0 j |
33.6 a 29.9 b 26.8 c 8.8 d 28.2 f 17.2 g 23.7 h 0.0 j |
15.5 a 11.4 b 26.0 c -8.9 d 9.6 f -1.0 g 23.3 h 15.5 i 0.0 j |
23.9 a 19.7 b 25.4 c -0.3 d 17.4 f 7.0 g 23.5 h 16.0 i 0.0 j |
NC NC NC NC NC NC |
11.1 a 8.3 b 23.7 c -10.7 d 6.1 f -3.6 g 22.3 h 14.5 i 0.0 j |
NC NC NC |
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MP2=FULL | 26.6 a 24.7 b 22.7 c 5.7 d 22.6 f 13.1 g 20.4 h 14.2 i 0.0 j |
34.0 a 30.1 b 27.4 c 8.5 d 28.3 f 17.2 g 24.4 h 16.6 i 0.0 j |
15.8 a 11.3 b 26.7 c -9.4 d 9.5 f -1.2 g 24.0 h 15.9 i 0.0 j |
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MP3 | 13.7 a 14.6 b 13.4 c 1.6 d 13.3 f 7.5 g 12.4 h 9.4 i 0.0 j |
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MP3=FULL | 15.0 a 15.6 b 14.4 c 1.8 d 14.2 f 8.0 g 13.3 h 10.1 i 0.0 j |
8.9 a 9.0 b 17.1 c 7.4 f -0.1 g 16.1 h 11.3 i 0.0 j |
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B2PLYP | 11.9 a 14.3 b 9.9 c 4.6 d 13.3 f 8.4 g 8.4 h 6.7 i 0.0 j |
5.8 a 7.9 b 10.5 c -2.4 d 6.4 f 1.4 g 9.1 h 7.3 i 0.0 j |
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B2PLYP=FULLultrafine | 12.3 a 14.9 b 10.3 c 5.0 d 13.6 f 8.7 g 8.8 h 7.0 i 0.0 j |
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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 | 0.8 a 6.1 b 2.3 c 0.2 d 5.9 f 5.6 g 1.3 h 3.9 i 0.0 j |
-5.0 a 0.5 b -0.2 c -4.3 d 1.2 f 1.8 g -0.4 h 3.2 i 0.0 j |
-0.0 a 6.5 b 1.5 c 1.1 d 6.1 f 5.1 g -0.5 h 2.5 i 0.0 j |
-5.2 a 1.7 b -1.8 c -2.2 d 2.5 f 2.9 g -2.5 h 2.0 i 0.0 j |
1.4 a 7.6 b 2.7 c 2.4 d 7.0 f 6.0 g 1.5 h 3.4 i 0.0 j |
2.5 a 8.7 b 3.4 c 3.2 d 8.0 f 6.6 g 1.9 h 3.7 i 0.0 j |
-12.6 a -4.5 b -3.9 c -6.7 d -4.1 f -2.9 g -4.2 h 0.7 i 0.0 j |
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density functional | B1B95 | 17.0 a 17.2 b 13.1 c 9.1 d 16.6 f 12.7 g 10.7 h 8.5 i 0.0 j |
11.7 a 12.1 b 9.9 c 3.5 d 11.6 f 8.2 g 8.7 h 7.3 i 0.0 j |
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B3LYP | 12.8 a 15.6 b 7.9 c 8.6 d 14.7 f 11.3 g 5.9 h 4.6 i 0.0 j |
7.8 a 10.5 b 6.3 c 3.7 d 10.2 f 7.5 g 5.3 h 5.0 i 0.0 j |
12.2 a 16.9 b 6.8 c 10.2 d 15.8 f 11.4 g 4.1 h 3.4 i 0.0 j |
6.7 a 11.5 b 4.3 c 5.5 d 11.1 f 7.8 g 2.8 h 3.5 i 0.0 j |
14.4 a 18.1 b 8.4 c 11.9 d 16.9 f 12.8 g 6.5 h 4.3 i 0.0 j |
15.6 a 18.9 b 8.8 c 12.8 d 17.6 f 13.4 g 6.3 h 4.2 i 0.0 j |
-1.5 a 3.8 b 2.2 c -1.2 d 2.9 f 1.0 g 1.2 h 2.6 i 0.0 j |
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PBEPBE | 5.5 a 9.0 b 7.5 c 6.9 f 2.7 g 6.1 h 5.1 i 0.0 j |
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Moller Plesset perturbation | MP2 | 24.0 a 19.7 b 23.8 c 0.3 d 18.1 f 9.6 g 22.0 h 14.5 i 0.0 j |
24.7 a 20.5 b 25.8 c -1.0 d 18.8 f 8.9 g 24.5 h 16.9 i 0.0 j |
30.6 a 25.7 b 28.4 c 2.6 d 23.2 f 12.1 g 25.5 h 17.0 i 0.0 j |
31.4 a 26.0 b 29.1 c 1.8 d 24.4 f 13.0 g 26.6 h 18.7 i 0.0 j |
27.9 a 23.2 b 25.5 c 4.1 d 21.0 f 11.6 g 24.1 h 14.9 i 0.0 j |
30.6 a 25.6 b 27.4 c 5.6 d 23.1 f 12.8 g 25.3 h 15.7 i 0.0 j |
19.3 a 15.4 b 25.0 c -4.4 d 13.0 f 2.7 g 23.2 h 0.0 j |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | -717.2 b 7.7 f -10.0 g -675.8 i 0.0 j |
-639.8 b 20.0 f 1.0 g -609.5 i 0.0 j |
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MP2FC// B3LYP/6-31G* | 6.1 b 4.4 f -4.9 g 13.6 i 0.0 j |
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MP2FC// MP2FC/6-31G* | 12.9 b 9.6 f -2.3 g 18.1 i 0.0 j |
16.4 b 13.5 f 2.7 g 15.9 i 0.0 j |
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Coupled Cluster | CCSD// MP2FC/6-31G* | 5.5 b 3.9 f -2.6 g 10.7 i 0.0 j |
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CCSD(T)// MP2FC/6-31G* | 9.6 b 7.5 f 12.7 i 0.0 j |