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 | C4H8 | 594116 | methylcyclopropane | ||
b | CH2C(CH3)CH3 | 115117 | 1-Propene, 2-methyl- | 0.0 | |
c | CH3CHCHCH3 | 624646 | 2-Butene, (E)- | 5.3 | |
d | CH3CHCHCH3 | 590181 | 2-Butene, (Z)- | 10.0 | |
e | CH2CHCH2CH3 | 106989 | 1-Butene | 17.3 | |
f | C4H8 | 287230 | cyclobutane | 46.2 |
semi-empirical | AM1 | 0.0 b -9.2 c -4.7 d |
---|---|---|
PM3 | 0.0 b -1.9 c -1.0 d -2.0 f |
|
MNDOd | 0.0 b -12.9 c -7.9 d -41.4 f |
|
composite | G1 | 48.9 a 0.0 b 6.2 c 12.4 d 18.2 e -257.8 f |
G2MP2 | 46.1 a 0.0 b 6.8 c 12.9 d 18.5 e -260.6 f |
|
G2 | 46.5 a 0.0 b 6.5 c 12.8 d 18.5 e -260.2 f |
|
G3 | 47.8 a 0.0 b 5.9 c 11.9 d 18.3 e -258.5 f |
|
G3B3 | 47.4 a 0.0 b 5.7 c 11.5 d 17.9 e 53.1 f |
|
G3MP2 | 0.0 b 6.0 c 11.6 d 18.0 e -257.0 f |
|
G4 | 46.2 a 0.0 b 6.3 c 12.1 d NC 52.8 f |
|
CBS-Q | 346.3 a 0.0 b 3.1 c 10.8 d 319.3 e 354.1 f |
|
Group additivity | gaw | -13.0 c |
molecular mechanics | MM3 | 0.0 b 7.9 c 12.4 d 41.1 f |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -5.3 a 0.0 b -0.3 c 7.0 d 15.6 e -65.7 f |
65.1 a 0.0 b 2.7 c 9.7 d 11.8 e 45.1 f |
65.1 a 0.0 b 2.7 c 9.7 d 11.8 e 45.1 f |
62.5 a 0.0 b 1.7 c 8.6 d 14.8 e 59.3 f |
41.5 a 0.0 b 1.2 c 8.5 d 13.5 e |
41.5 a 0.0 b 1.4 c 8.7 d 13.7 e 42.2 f |
45.6 a 0.0 b 2.4 c 9.4 d 12.5 e 48.7 f |
47.2 a 0.0 b 1.6 c 8.9 d 12.5 e 46.2 f |
46.9 a 0.0 b 2.0 c 9.2 d 12.9 e 49.2 f |
43.5 a 0.0 b 2.0 c 9.5 d 14.5 e 44.9 f |
0.0 b 2.9 c 10.0 d 13.4 e 53.9 f |
50.0 a 0.0 b 2.4 c 9.5 d 12.4 e |
46.9 a 0.0 b 1.5 c 9.0 d 13.6 e 48.5 f |
48.9 a 0.0 b 2.4 c 9.6 d 13.3 e 53.5 f |
NC |
48.2 a 0.0 b 2.8 c 10.2 d 12.8 e 48.2 f |
49.8 a 0.0 b 2.5 c 9.7 d 13.3 e 54.5 f |
NC |
0.0 b 2.4 c 9.6 d 53.5 f |
49.8 a 0.0 b 2.6 c 9.7 d 13.3 e |
density functional | LSDA | 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 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 |
|||
BLYP | 22.7 a 0.0 b -0.9 c 4.2 d 15.7 e -28.2 f |
67.0 a 0.0 b 0.7 c 6.3 d 13.7 e 44.3 f |
67.0 a 0.0 b 0.7 c 6.3 d 13.7 e 44.3 f |
65.7 a 0.0 b 0.7 c 6.7 d 17.4 e 62.1 f |
50.6 a 0.0 b 0.9 c 7.1 d 17.7 e 50.6 f |
50.2 a 0.0 b 0.6 c 6.7 d 17.2 e 51.0 f |
52.2 a 0.0 b 1.1 c 7.2 d 15.8 e 55.9 f |
53.8 a 0.0 b 0.1 c 6.3 d 15.2 e 54.9 f |
53.1 a 0.0 b 0.6 c 6.5 d 15.3 e 56.9 f |
51.2 a 0.0 b 1.6 c 7.7 d 18.1 e 53.7 f |
NC |
NC NC NC |
51.2 a 0.0 b 0.4 c 6.4 d 15.8 e 51.1 f |
54.1 a 0.0 b 0.7 c 6.6 d 15.7 e 61.2 f |
0.0 b 2.0 c 8.0 d 15.7 e 51.8 f |
NC NC NC |
0.0 b 0.7 c 6.6 d 61.2 f |
||||
B1B95 | -6.4 a 0.0 b -0.7 c 4.4 d 14.7 e -53.0 f |
45.0 a 0.0 b 2.8 c 7.5 d 16.9 e 21.7 f |
45.0 a 0.0 b 2.8 c 7.5 d 16.9 e 21.7 f |
43.1 a 0.0 b 1.4 c 6.2 d 21.4 e 36.3 f |
21.2 a 0.0 b 1.4 c 6.4 d 17.8 e 21.4 f |
52.1 a 0.0 b 1.3 c 6.3 d 48.7 e 23.6 f |
24.7 a 0.0 b 2.0 c 6.8 d 18.5 e 27.7 f |
27.6 a 0.0 b 1.4 c 6.5 d 18.8 e -0.2 f |
27.1 a 0.0 b 1.9 c 6.9 d 19.3 e 29.5 f |
22.7 a 0.0 b 2.1 c 7.2 d 19.8 e 25.3 f |
NC |
NC NC NC |
24.0 a 0.0 b 1.2 c 6.1 d 18.1 e 25.3 f |
25.3 a 0.0 b 2.2 c 7.3 d 17.5 e 31.3 f |
23.3 a 0.0 b 2.8 c 8.0 d 17.3 e 25.0 f |
25.9 a 0.0 b 7.5 d 17.7 e 32.0 f |
0.0 b 2.2 c 7.3 d 31.3 f |
||||
B3LYP | 12.5 a 0.0 b -0.4 c 4.9 d 16.2 e -41.3 f |
60.9 a 0.0 b 1.6 c 7.1 d 14.0 e 38.3 f |
60.9 a 0.0 b 1.6 c 7.1 d 14.0 e 38.2 f |
59.1 a 0.0 b 1.2 c 7.2 d 17.5 e 54.5 f |
42.4 a 0.0 b 1.3 c 7.4 d 17.5 e 41.5 f |
42.1 a 0.0 b 1.2 c 7.2 d 17.2 e 42.3 f |
44.4 a 0.0 b 1.7 c 7.7 d 15.8 e 47.4 f |
46.5 a 0.0 b 0.9 c 7.0 d 15.4 e 46.8 f |
45.9 a 0.0 b 1.4 c 7.2 d 15.7 e 49.2 f |
43.5 a 0.0 b 2.0 c 8.2 d 18.1 e 45.5 f |
0.0 b 2.2 c 7.9 d 16.3 e 54.0 f |
48.4 a 0.0 b 1.7 c 7.4 d 15.4 e 53.0 f |
a c d e |
47.0 a 0.0 b 1.6 c 7.5 d 16.2 e 53.4 f |
NC |
44.1 a 0.0 b 2.7 c 8.7 d 16.1 e 45.2 f |
47.7 a 0.0 b 2.0 c 7.6 d 16.2 e 54.3 f |
0.0 b 1.6 c 7.5 d 53.4 f |
|||
B3LYPultrafine | NC NC NC |
42.4 a 0.0 b 1.3 c 7.4 d 17.5 e 41.5 f |
NC NC NC |
44.3 a 0.0 b 15.8 e 47.2 f |
NC NC NC |
NC |
NC |
NC NC NC |
NC NC NC |
47.0 a 0.0 b 1.6 c 7.5 d 16.1 e 53.3 f |
NC NC NC |
47.6 a 0.0 b 1.9 c 7.6 d 16.2 e 54.2 f |
|||||||||
B3PW91 | 2.1 a 0.0 b -0.9 c 4.8 d 16.7 e -51.6 f |
47.5 a 0.0 b 1.8 c 7.3 d 14.4 e 23.4 f |
47.5 a 0.0 b 1.8 c 7.3 d 14.4 e 23.4 f |
45.2 a 0.0 b 0.9 c 6.7 d 17.8 e 39.4 f |
27.4 a 0.0 b 0.9 c 6.8 d 17.6 e 25.7 f |
27.3 a 0.0 b 0.9 c 6.6 d 17.5 e 26.7 f |
28.9 a 0.0 b 1.5 c 7.1 d 16.4 e 30.6 f |
31.4 a 0.0 b 0.8 c 6.6 d 16.1 e 30.4 f |
31.1 a 0.0 b 1.3 c 6.8 d 16.6 e 33.0 f |
28.6 a 0.0 b 1.6 c 7.5 d 18.4 e 29.3 f |
NC |
NC NC NC |
29.6 a 0.0 b 0.7 c 6.3 d 16.9 e 28.5 f |
31.9 a 0.0 b 1.4 c 7.0 d 17.1 e 36.4 f |
0.0 b 2.3 c 8.0 d 17.0 e 29.2 f |
0.0 b 7.1 d 17.2 e 36.9 f |
0.0 b 1.4 c 7.0 d 36.4 f |
||||
mPW1PW91 | -1.5 a 0.0 b -0.4 c 5.0 d 17.0 e -56.6 f |
40.7 a 0.0 b 2.6 c 7.7 d 10.7 e 19.6 f |
44.7 a 0.0 b 2.5 c 7.7 d 14.6 e 19.6 f |
42.5 a 0.0 b 1.5 c 6.9 d 18.0 e 35.8 f |
20.4 a 0.0 b 1.4 c 7.1 d 13.8 e 21.5 f |
20.3 a 0.0 b 1.4 c 6.9 d 13.8 e 22.7 f |
22.3 a 0.0 b 2.0 c 7.5 d 12.7 e 26.9 f |
24.7 a 0.0 b 1.3 c 7.0 d 12.5 e 26.4 f |
28.3 a 0.0 b 1.9 c 7.2 d 16.8 e 29.2 f |
25.6 a 0.0 b 2.1 c 7.8 d 18.6 e 25.3 f |
NC |
NC NC NC |
22.9 a 0.0 b 1.3 c 6.7 d 13.2 e 25.0 f |
25.3 a 0.0 b 2.0 c 7.4 d 13.6 e 32.6 f |
27.1 a 0.0 b 2.7 c 8.3 d 17.1 e 25.7 f |
NC NC NC |
0.0 b 2.0 c 7.4 d 32.6 f |
||||
M06-2X | NC NC NC |
NC NC NC |
43.9 a 0.0 b 3.9 c 8.0 d 13.6 e |
NC NC NC |
22.5 a 0.0 b 4.3 c 9.0 d 18.0 e |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
22.6 a 0.0 b 9.5 d 18.9 e 33.5 f |
e |
NC NC NC |
NC NC NC |
26.3 a 0.0 b 9.1 d 17.4 e 40.8 f |
NC NC NC |
27.1 a 0.0 b 9.4 d 17.7 e 41.6 f |
|||||
PBEPBE | 6.6 a 0.0 b -0.6 c 4.1 d 17.3 e -44.3 f |
48.1 a 0.0 b 2.1 c 6.7 d 15.3 e 23.1 f |
48.1 a 0.0 b 2.1 c 6.7 d 15.3 e 23.1 f |
46.7 a 0.0 b 1.3 c 6.4 d 18.8 e 41.2 f |
29.5 a 0.0 b 1.4 c 6.7 d 19.0 e 28.1 f |
29.3 a 0.0 b 1.2 c 6.4 d 18.8 e 28.9 f |
30.7 a 0.0 b 1.8 c 7.0 d 17.4 e 33.0 f |
32.6 a 0.0 b 1.0 c 6.3 d 17.0 e 31.8 f |
32.2 a 0.0 b 1.5 c 6.5 d 17.4 e 34.3 f |
29.9 a 0.0 b 2.1 c 7.3 d 19.6 e 30.7 f |
e f |
NC NC NC |
30.7 a 0.0 b 1.0 c 6.0 d 17.8 e 29.6 f |
32.9 a 0.0 b 1.8 c 6.8 d 18.0 e 37.6 f |
30.2 a 0.0 b 2.5 c 7.7 d 17.8 e 30.4 f |
33.3 a 0.0 b 2.1 c 7.0 d 18.0 e 38.4 f |
0.0 b 1.8 c 6.8 d 37.6 f |
||||
PBEPBEultrafine | NC NC NC |
29.5 a 0.0 b 1.3 c 6.7 d 19.0 e 28.0 f |
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 |
|||||||||
PBE1PBE | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
21.7 a 0.0 b 1.8 c 7.2 d 18.2 e |
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 |
|||||
HSEh1PBE | NC NC NC |
44.4 a 0.0 b 2.9 c 7.8 d 15.3 e 70.4 f |
NC NC NC |
NC NC NC |
23.5 a 0.0 b 1.9 c 7.3 d 18.3 e 22.0 f |
NC NC NC |
25.3 a 0.0 b 2.5 c 7.7 d 17.1 e |
NC NC NC |
NC NC NC |
NC NC NC |
NC |
NC NC NC |
NC NC NC |
28.2 a 0.0 b 2.5 c 7.7 d 17.9 e 78.7 f |
NC NC NC |
NC NC NC |
|||||
TPSSh | NC |
NC NC NC |
NC NC NC |
NC NC NC |
26.7 a 0.0 b 1.0 c 6.4 d 16.7 e 25.9 f |
NC NC NC |
28.1 a 0.0 b 1.5 c 6.6 d 15.3 e 30.6 f |
NC NC NC |
NC |
0.0 b 1.5 c 6.9 d 17.4 e 29.2 f |
NC |
NC NC NC |
NC NC NC |
31.2 a 0.0 b 1.4 c 6.6 d 16.2 e 36.1 f |
NC NC NC |
NC NC NC |
|||||
wB97X-D | NC NC |
NC NC |
47.4 a 0.0 b 4.3 c 8.9 d 14.5 e 22.5 f |
NC NC |
28.7 a 0.0 b 3.5 c 8.7 d 17.4 e 22.2 f |
NC NC |
30.8 a 0.0 b 4.0 c 9.0 d 16.3 e 27.9 f |
NC NC |
33.1 a 0.0 b 3.9 c 8.8 d 16.4 e 30.3 f |
NC NC |
NC |
34.7 a 0.0 b 3.8 c 8.8 d 16.1 e 33.1 f |
30.8 a 0.0 b 4.0 c 9.0 d 16.3 e 45.5 f |
33.8 a 0.0 b 3.9 c 8.9 d 16.9 e 33.4 f |
NC NC |
34.3 a 0.0 b 4.1 c 9.1 d 17.0 e 33.9 f |
|||||
B97D3 | NC |
64.3 a 0.0 b 3.7 c 8.3 d 14.8 e |
NC |
NC |
43.5 a 0.0 b 3.3 c 8.3 d 18.7 e 45.9 f |
NC |
44.9 a 0.0 b 3.7 c 8.5 d 17.2 e |
NC |
46.3 a 0.0 b 3.4 c 8.0 d 17.2 e 52.0 f |
NC |
46.8 a 0.0 b 4.1 c 8.7 d 17.8 e 56.3 f |
49.4 a 0.0 b 3.5 c 8.1 d 17.0 e |
NC |
47.1 a 0.0 b 3.5 c 8.1 d 17.7 e 55.9 f |
NC |
47.6 a 0.0 b 3.8 c 8.3 d 17.7 e 56.8 f |
|||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 32.1 a 0.0 b 0.9 c 7.2 d 15.8 e -22.7 f |
69.1 a 0.0 b 6.0 c 12.2 d 14.9 e 49.5 f |
69.1 a 0.0 b 6.0 c 12.2 d 14.9 e 49.5 f |
64.7 a 0.0 b 5.6 c 12.4 d 18.4 e 62.9 f |
29.4 a 0.0 b 4.4 c 11.3 d 17.4 e 30.1 f |
28.9 a 0.0 b 4.6 c 11.3 d 16.9 e 29.6 f |
a e f |
30.4 a 0.0 b 4.9 c 11.4 d 15.9 e 29.3 f |
29.6 a 0.0 b 5.2 c 11.5 d 15.9 e 29.0 f |
28.0 a 0.0 b 6.0 c 11.9 d 18.6 e 27.3 f |
NC |
34.5 a 0.0 b 6.1 c 12.1 d 16.0 e 37.7 f |
33.3 a 0.0 b 4.9 c 11.0 d 16.5 e 30.9 f |
32.0 a 0.0 b 6.2 c 11.3 d 17.7 e 35.2 f |
36.3 a 0.0 b 7.4 c 13.1 d 17.2 e 35.2 f |
33.2 a 0.0 b 11.5 d 17.7 e 36.5 f |
0.0 b 6.2 c 11.3 d 35.2 f |
|||
MP2=FULL | NC NC NC |
69.0 a 0.0 b 6.1 c 12.3 d 15.0 e 49.6 f |
NC NC NC NC NC |
NC NC NC NC NC |
29.0 a 0.0 b 4.6 c 11.5 d 17.6 e 30.0 f |
28.4 a 0.0 b 4.8 c 11.5 d 17.2 e 29.6 f |
30.8 a 0.0 b 6.0 c 12.4 d 16.3 e 36.6 f |
29.4 a 0.0 b 5.0 c 11.6 d 16.2 e 28.9 f |
28.4 a 0.0 b 5.3 c 11.6 d 16.1 e 28.5 f |
22.7 a 0.0 b 12.3 d 18.4 e 20.2 f |
NC |
NC NC NC |
33.0 a 0.0 b 5.0 c 11.2 d 16.8 e 31.2 f |
29.9 a 0.0 b 6.0 c 11.6 d 18.2 e 35.3 f |
NC NC NC |
31.3 a 0.0 b 12.3 d 18.4 e 33.8 f |
NC NC |
||||
MP3 | 33.4 a 0.0 b 3.3 c 10.1 d 16.0 e 32.1 f |
a e f |
NC |
NC NC NC |
NC NC NC |
NC NC |
|||||||||||||||
MP3=FULL | NC NC |
NC NC |
NC NC |
33.0 a 0.0 b 3.5 c 10.2 d 16.2 e 32.1 f |
NC NC |
35.0 a 0.0 b 4.6 c 11.1 d 14.7 e 38.1 f |
NC NC |
NC NC |
NC NC |
NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC |
||||||
MP4 | 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 |
|||||||||||
MP4=FULL | NC NC |
NC NC |
NC |
NC NC NC |
NC NC NC |
NC | |||||||||||||||
B2PLYP | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
39.3 a 0.0 b 2.6 c 8.9 d 17.2 e |
NC NC NC |
NC NC |
NC NC NC |
NC NC |
39.9 a 0.0 b 9.6 d 18.1 e 40.4 f |
NC |
NC NC NC |
NC NC NC |
43.7 a 0.0 b 3.6 c 9.1 d 16.5 e 48.4 f |
NC NC NC |
44.5 a 0.0 b 9.2 d 16.6 e 49.4 f |
|||||
B2PLYP=FULL | 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 |
NC NC NC |
NC NC NC |
NC NC NC |
NC |
|||||
Configuration interaction | CID | NC NC NC |
NC NC NC |
NC NC NC |
31.4 a 0.0 b 15.7 e 30.4 f |
NC NC NC |
NC |
||||||||||||||
CISD | NC NC NC |
NC NC NC |
NC NC NC |
32.4 a 0.0 b 15.7 e 31.3 f |
NC NC NC |
NC |
NC |
||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 75.2 a 0.0 b 5.1 c 11.1 d 13.1 e 51.4 f |
NC NC NC NC NC |
NC NC NC NC NC |
38.4 a 0.0 b 3.3 c 10.0 d 15.3 e 36.1 f |
37.7 a 0.0 b 3.6 c 10.1 d 14.8 e 35.4 f |
39.6 a 0.0 b 4.5 c 11.0 d 14.0 e 41.2 f |
38.9 a 0.0 b 3.7 c 10.2 d 13.9 e 34.6 f |
37.9 a 0.0 b 4.1 c 10.5 d 13.8 e 34.1 f |
36.7 a 0.0 b 10.6 d 16.2 e 32.8 f |
NC |
NC NC NC |
NC NC NC NC NC |
40.4 a 0.0 b 10.2 d 40.0 f |
NC NC |
||||||
QCISD(T) | NC NC NC |
NC NC |
NC |
NC |
NC NC |
NC NC |
NC |
||||||||||||||
QCISD(T)=FULL | NC NC NC |
NC NC |
NC NC NC |
NC |
|||||||||||||||||
QCISD(TQ) | NC |
||||||||||||||||||||
Coupled Cluster | CCD | NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
35.3 a 0.0 b 3.1 c 9.9 d 15.3 e 33.3 f |
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 |
NC |
||||||
CCSD | 37.7 a 0.0 b 10.0 d 15.3 e 35.4 f |
NC |
NC |
NC |
NC |
36.2 a 0.0 b 10.6 d 16.2 e 32.4 f |
NC NC NC |
NC NC NC |
40.0 a 0.0 b 10.2 d 39.7 f |
NC NC NC |
|||||||||||
CCSD=FULL | 37.4 a 0.0 b 10.1 d 15.5 e 35.4 f |
30.7 a 0.0 b 11.1 d 15.9 e 24.6 f |
NC |
NC NC NC |
NC NC NC |
a d e |
NC NC NC |
||||||||||||||
CCSD(T) | 40.3 a 0.0 b 15.8 e 37.8 f |
NC NC |
NC NC |
NC |
NC |
NC |
NC NC NC |
NC NC |
NC NC |
||||||||||||
CCSD(T)=FULL | NC NC NC |
NC NC NC |
NC NC NC |
NC |
NC NC NC |
||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 54.9 a 0.0 b 0.7 c 9.4 d 12.4 e 39.8 f |
35.3 a 0.0 b 0.0 c 9.5 d 10.7 e 23.8 f |
60.9 a 0.0 b 3.0 c 9.6 d 14.2 e 48.4 f |
46.9 a 0.0 b 2.5 c 9.6 d 12.4 e 40.2 f |
66.1 a 0.0 b 3.9 c 9.7 d 15.1 e 54.5 f |
65.9 a 0.0 b 4.1 c 9.8 d 15.2 e 54.1 f |
49.6 a 0.0 b 2.5 c 9.6 d 13.4 e 54.6 f |
||
density functional | LSDA | NC |
||||||||
BLYP | NC |
|||||||||
B1B95 | 0.0 b -0.1 c 6.0 d 10.8 f |
0.0 b -0.1 c 6.6 d -1.2 f |
NC |
|||||||
B3LYP | 49.4 a 0.0 b 0.6 c 7.8 d 14.8 e 33.3 f |
34.7 a 0.0 b 0.6 c 8.3 d 14.4 e 24.3 f |
58.0 a 0.0 b 2.5 c 8.2 d 16.3 e 44.4 f |
46.1 a 0.0 b 2.3 c 8.4 d 15.5 e 39.7 f |
60.3 a 0.0 b 4.6 c 8.7 d 18.8 e 48.0 f |
60.2 a 0.0 b 4.6 c 8.7 d 18.8 e 48.2 f |
47.2 a 0.0 b 1.9 c 7.6 d 16.3 e 53.8 f |
|||
B3LYPultrafine | NC |
|||||||||
B3PW91 | NC |
|||||||||
mPW1PW91 | NC |
|||||||||
PBEPBE | 33.0 a 0.0 b 2.0 c 7.0 d 18.2 e 38.1 f |
|||||||||
PBEPBEultrafine | NC |
|||||||||
PBE1PBE | NC |
|||||||||
HSEh1PBE | NC |
|||||||||
TPSSh | NC |
|||||||||
wB97X-D | -71587.7 e -71589.2 f |
-71681.4 e -71691.8 f |
-71624.9 e -71616.7 f |
-71731.0 e -71726.0 f |
NC NC |
NC NC |
NC |
|||
B97D3 | NC |
|||||||||
Moller Plesset perturbation | MP2 | 56.2 a 0.0 b 6.4 c 14.5 d 17.9 e 44.9 f |
22.6 a 0.0 b 4.8 c 13.3 d 16.6 e 14.1 f |
59.6 a 0.0 b 8.1 c 12.5 d 18.3 e 53.4 f |
31.6 a 0.0 b 7.3 c 14.0 d 17.1 e 29.0 f |
65.7 a 0.0 b 8.7 c 13.6 d 18.0 e 58.1 f |
65.9 a 0.0 b 8.9 c 13.8 d 18.1 e 58.1 f |
31.7 a 0.0 b 6.5 c 11.6 d 17.9 e 35.2 f |
||
MP2=FULL | NC |
|||||||||
MP3 | NC |
|||||||||
B2PLYP | NC |
|||||||||
B2PLYP=FULL | NC |
|||||||||
Configuration interaction | CISD | NC |
||||||||
Quadratic configuration interaction | QCISD(T) | NC |
||||||||
Coupled Cluster | CCSD | NC |
||||||||
CCSD=FULL | NC |
|||||||||
CCSD(T) | NC |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 b 7.4 c 13.4 d |
0.0 b 5.1 c 11.6 d |
0.0 b 3.1 c 8.6 d |
0.0 b 9.0 c 17.2 d |
0.0 b 3.1 c 8.6 d -279.6 f |
MP2FC// B3LYP/6-31G* | NC NC NC |
0.0 b 4.8 c 10.9 d |
0.0 b 5.9 c 11.0 d |
0.0 b 7.3 c 13.5 d |
0.0 b 5.9 c 11.0 d 35.5 f |
|
MP2FC// MP2FC/6-31G* | 0.0 b 7.6 c 13.1 d 38.1 f |
0.0 b 5.1 c 11.2 d 31.5 f |
0.0 b 6.2 c 11.3 d 35.6 f |
0.0 b 7.6 c 13.7 d |
0.0 b 6.2 c 11.3 d 35.6 f |
|
MP4// HF/6-31G* | 0.0 b 6.8 c 12.7 d |
0.0 b 3.9 c 10.5 d -277.5 f |
0.0 b 5.5 c 10.9 d |
0.0 b 5.5 c 10.9 d -272.1 f |
||
MP4// B3LYP/6-31G* | 0.0 b 4.3 c 10.6 d |
0.0 b 5.3 c 10.4 d |
0.0 b 5.3 c 10.4 d 40.0 f |
|||
MP4// MP2/6-31G* | 0.0 b 6.2 c 11.8 d 41.0 f |
0.0 b 5.6 c 10.7 d |
0.0 b 5.6 c 10.7 d 40.9 f |
|||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 b 3.8 c 10.4 d -276.7 f |
NC NC NC |
NC NC NC |
||
CCSD(T)// HF/6-31G* | 0.0 b 4.3 c 10.9 d |
NC NC NC |
NC NC NC |
|||
CCSD// B3LYP/6-31G* | NC NC NC |
0.0 b 3.6 c 10.0 d 35.9 f |
||||
CCSD(T)// B3LYP/6-31G* | NC NC |
0.0 b 4.1 c 10.4 d |
||||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b 5.1 c 40.8 f |
0.0 b 5.1 c 40.8 f |
||||
CCSD// MP2FC/6-31G* | 0.0 b 6.0 c 11.8 d 41.5 f |
0.0 b 4.0 c 10.2 d 37.1 f |
0.0 b 4.8 c 10.2 d 40.2 f |
0.0 b 6.1 c 12.5 d 39.4 f |
0.0 b 4.8 c 10.2 d 40.2 f |
|
CCSD(T)// MP2FC/6-31G* | 0.0 b 6.6 c 12.2 d |
0.0 b 4.4 c 10.6 d 38.9 f |
0.0 b 5.3 c 10.4 d 41.9 f |
0.0 b 6.7 c 12.9 d 41.3 f |
0.0 b 5.3 c 10.4 d 41.9 f |