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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH2CHCH2CH3 | 106989 | 1-Butene | 16.4 | ![]() |
b | CH2C(CH3)CH3 | 115117 | 1-Propene, 2-methyl- | 0.0 | ![]() |
c | C4H8 | 287230 | cyclobutane | 49.0 | ![]() |
d | CH3CHCHCH3 | 590181 | 2-Butene, (Z)- | ![]() |
|
e | C4H8 | 594116 | methylcyclopropane | ![]() |
|
f | CH3CHCHCH3 | 624646 | 2-Butene, (E)- | ![]() |
composite | G1 | 0.0 b 11.9 d 50.8 e 5.7 f |
---|---|---|
G2MP2 | 0.0 b 12.4 d 48.0 e 6.3 f |
|
G3 | NC NC |
|
G3B3 | 0.0 b 11.1 d 49.2 e 5.2 f |
|
CBS-Q | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 16.0 a 0.0 b -62.6 c 6.5 d -3.1 e -0.7 f |
12.0 a 0.0 b 48.0 c 9.1 d 66.9 e 2.2 f |
12.0 a 0.0 b 48.0 c 9.1 d 66.9 e 2.2 f |
15.0 a 0.0 b 62.2 c 8.0 d 64.3 e 1.2 f |
13.6 a 0.0 b 8.0 d 43.3 e 0.7 f |
13.8 a 0.0 b 45.3 c 8.1 d 43.3 e 0.9 f |
12.7 a 0.0 b 51.8 c 8.8 d 47.5 e 2.0 f |
12.6 a 0.0 b 49.4 c 8.3 d 49.1 e 1.1 f |
13.1 a 0.0 b 52.3 c 8.7 d 48.7 e 1.6 f |
14.6 a 0.0 b 48.0 c 9.0 d 45.2 e 1.5 f |
13.6 a 0.0 b 57.0 c 9.5 d 2.4 f |
12.6 a 0.0 b 9.0 d 51.9 e 2.0 f |
13.7 a 0.0 b 51.6 c 8.5 d 48.7 e 1.1 f |
13.4 a 0.0 b 56.6 c 9.0 d 50.6 e 1.9 f |
12.9 a 0.0 b 51.2 c 9.5 d 49.9 e 2.4 f |
13.4 a 0.0 b 57.6 c 9.1 d 51.5 e 2.1 f |
0.0 b 56.6 c 9.0 d 1.9 f |
13.4 a 0.0 b 9.1 d 51.5 e 2.1 f |
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 |
||
BLYP | 16.1 a 0.0 b -24.8 c 4.0 d 25.0 e -1.1 f |
13.9 a 0.0 b 47.3 c 6.0 d 68.7 e 0.3 f |
13.9 a 0.0 b 47.3 c 6.0 d 68.7 e 0.3 f |
17.6 a 0.0 b 65.0 c 6.3 d 67.6 e 0.3 f |
17.8 a 0.0 b 53.8 c 6.7 d 52.4 e 0.6 f |
17.3 a 0.0 b 54.2 c 6.3 d 52.0 e 0.2 f |
16.0 a 0.0 b 59.2 c 6.8 d 54.0 e 0.7 f |
15.4 a 0.0 b 58.1 c 5.8 d 55.6 e -0.3 f |
15.6 a 0.0 b 60.1 c 6.0 d 54.9 e 0.3 f |
18.2 a 0.0 b 56.8 c 7.3 d 52.9 e 1.3 f |
NC NC NC |
16.0 a 0.0 b 54.2 c 6.0 d 53.0 e 0.0 f |
15.9 a 0.0 b 64.4 c 6.2 d 55.9 e 0.3 f |
15.8 a 0.0 b 54.9 c 7.3 d 1.6 f |
NC NC NC |
0.0 b 64.4 c 6.2 d 0.3 f |
|||
B1B95 | 15.2 a 0.0 b -49.4 c 4.2 d -4.1 e -0.9 f |
17.2 a 0.0 b 24.9 c 7.3 d 47.0 e 2.5 f |
17.2 a 0.0 b 24.9 c 7.3 d 47.0 e 2.5 f |
21.6 a 0.0 b 39.6 c 5.7 d 45.0 e 1.0 f |
18.1 a 0.0 b 24.8 c 5.9 d 23.1 e 1.1 f |
49.0 a 0.0 b 27.0 c 5.7 d 54.1 e 1.0 f |
18.8 a 0.0 b 31.1 c 6.1 d 26.7 e 1.7 f |
19.2 a 0.0 b 3.2 c 6.0 d 29.5 e 1.1 f |
19.6 a 0.0 b 32.9 c 6.4 d 29.1 e 1.6 f |
20.0 a 0.0 b 28.6 c 6.7 d 24.6 e 1.8 f |
NC NC NC |
18.3 a 0.0 b 28.6 c 5.7 d 25.9 e 0.9 f |
17.8 a 0.0 b 34.6 c 6.9 d 27.3 e 2.0 f |
17.5 a 0.0 b 28.3 c 7.2 d 25.2 e 2.5 f |
17.9 a 0.0 b 35.4 c 7.1 d 27.8 e |
0.0 b 34.6 c 6.9 d 2.0 f |
|||
B3LYP | 16.7 a 0.0 b -37.9 c 4.6 d 14.8 e -0.7 f |
14.2 a 0.0 b 41.3 c 6.8 d 62.7 e 1.2 f |
14.2 a 0.0 b 41.2 c 6.8 d 62.7 e 1.2 f |
17.7 a 0.0 b 57.5 c 6.7 d 60.9 e 0.8 f |
17.6 a 0.0 b 44.8 c 7.0 d 44.3 e 0.9 f |
17.4 a 0.0 b 45.5 c 6.8 d 44.0 e 0.8 f |
16.0 a 0.0 b 50.6 c 7.2 d 46.3 e 1.3 f |
15.7 a 0.0 b 50.1 c 6.5 d 48.4 e 0.5 f |
15.9 a 0.0 b 52.4 c 6.8 d 47.8 e 1.1 f |
18.3 a 0.0 b 48.7 c 7.8 d 45.3 e 1.6 f |
16.5 a 0.0 b 57.2 c 7.4 d 1.8 f |
15.7 a 0.0 b 56.2 c 6.9 d 50.3 e 1.3 f |
NC NC NC NC |
16.3 a 0.0 b 56.6 c 7.0 d 48.9 e 1.2 f |
16.2 a 0.0 b 48.3 c 7.9 d 45.9 e 2.3 f |
16.4 a 0.0 b 57.5 c 7.1 d 49.5 e 1.6 f |
0.0 b 56.6 c 7.0 d 1.2 f |
||
B3LYPultrafine | NC NC NC |
17.6 a 0.0 b 44.6 c 7.1 d 44.2 e 0.9 f |
NC NC NC |
16.0 a 0.0 b 50.5 c 46.2 e |
NC NC NC |
NC NC NC |
NC NC NC |
16.3 a 0.0 b 56.5 c 7.0 d 48.8 e 1.2 f |
NC NC NC |
16.3 a 0.0 b 57.3 c 7.2 d 49.4 e 1.5 f |
|||||||||
B3PW91 | 17.2 a 0.0 b -48.1 c 4.5 d 4.4 e -1.1 f |
14.7 a 0.0 b 26.5 c 6.9 d 49.3 e 1.5 f |
14.7 a 0.0 b 26.5 c 6.9 d 49.3 e 1.5 f |
18.0 a 0.0 b 42.6 c 6.2 d 47.1 e 0.5 f |
17.9 a 0.0 b 29.0 c 6.4 d 29.3 e 0.6 f |
17.8 a 0.0 b 30.0 c 6.2 d 29.2 e 0.5 f |
16.7 a 0.0 b 34.0 c 6.6 d 30.9 e 1.1 f |
16.3 a 0.0 b 33.8 c 6.2 d 33.3 e 0.4 f |
16.8 a 0.0 b 36.4 c 6.4 d 33.0 e 1.0 f |
18.6 a 0.0 b 32.6 c 7.1 d 30.5 e 1.2 f |
NC NC NC |
17.1 a 0.0 b 31.8 c 6.0 d 31.4 e 0.4 f |
17.3 a 0.0 b 39.7 c 6.6 d 33.8 e 1.0 f |
17.1 a 0.0 b 32.5 c 7.3 d 1.9 f |
17.4 a 0.0 b 40.2 c 6.7 d |
0.0 b 39.7 c 6.6 d 1.0 f |
|||
mPW1PW91 | 17.5 a 0.0 b -53.1 c 4.8 d 0.8 e -0.7 f |
10.9 a 0.0 b 22.7 c 7.4 d 42.6 e 2.2 f |
14.9 a 0.0 b 22.8 c 7.3 d 46.5 e 2.2 f |
18.2 a 0.0 b 38.9 c 6.5 d 44.4 e 1.1 f |
14.0 a 0.0 b 24.8 c 6.7 d 22.3 e 1.0 f |
14.0 a 0.0 b 26.0 c 6.5 d 22.2 e 1.0 f |
12.9 a 0.0 b 30.3 c 7.0 d 24.2 e 1.7 f |
12.7 a 0.0 b 29.8 c 6.6 d 26.6 e 0.9 f |
17.1 a 0.0 b 32.6 c 6.8 d 30.2 e 1.5 f |
18.7 a 0.0 b 28.6 c 7.4 d 27.4 e 1.7 f |
NC NC NC |
13.4 a 0.0 b 28.3 c 6.4 d 24.8 e 0.9 f |
13.8 a 0.0 b 35.9 c 7.0 d 27.2 e 1.6 f |
17.3 a 0.0 b 29.0 c 7.6 d 28.9 e 2.4 f |
NC NC NC |
0.0 b 35.9 c 7.0 d 1.6 f |
|||
M06-2X | NC NC NC |
NC NC NC |
13.2 a 0.0 b 34.0 c 7.5 d 45.3 e 3.2 f |
NC NC NC |
18.0 a 0.0 b 8.2 d 24.4 e 4.0 f |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
19.0 a 0.0 b 36.7 c 8.6 d 24.4 e |
NC NC NC |
NC NC NC |
17.3 a 0.0 b 43.8 c 8.3 d 28.0 e |
NC NC NC |
17.5 a 0.0 b 44.7 c 8.5 d 28.7 e |
||||
PBEPBE | 17.7 a 0.0 b -40.7 c 3.9 d 8.9 e -0.8 f |
15.6 a 0.0 b 26.3 c 6.5 d 49.9 e 1.8 f |
15.5 a 0.0 b 26.3 c 6.5 d 49.9 e 1.8 f |
19.0 a 0.0 b 44.4 c 6.0 d 48.5 e 0.9 f |
19.2 a 0.0 b 31.5 c 6.3 d 31.4 e 1.0 f |
18.9 a 0.0 b 32.2 c 6.0 d 31.1 e 0.9 f |
17.6 a 0.0 b 36.4 c 6.6 d 32.6 e 1.5 f |
17.2 a 0.0 b 35.2 c 5.9 d 34.5 e 0.7 f |
17.7 a 0.0 b 37.6 c 6.1 d 34.1 e 1.2 f |
19.8 a 0.0 b 34.0 c 7.0 d 31.7 e 1.7 f |
NC NC |
NC NC NC |
18.0 a 0.0 b 32.9 c 5.7 d 32.5 e 0.7 f |
18.2 a 0.0 b 40.9 c 6.4 d 34.7 e 1.5 f |
17.9 a 0.0 b 33.7 c 7.1 d 32.0 e 2.2 f |
18.2 a 0.0 b 41.7 c 6.6 d 35.2 e 1.8 f |
0.0 b 40.9 c 6.4 d 1.5 f |
||
PBEPBEultrafine | NC NC NC |
19.1 a 0.0 b 31.3 c 6.4 d 31.3 e 1.0 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 |
|||||||||
PBE1PBE | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
18.4 a 0.0 b 6.8 d 23.6 e 1.4 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 |
||||
HSEh1PBE | NC NC NC |
15.6 a 0.0 b 73.5 c 7.5 d 46.2 e 2.6 f |
NC NC NC |
NC NC NC |
18.5 a 0.0 b 25.3 c 6.9 d 25.4 e 1.5 f |
NC NC NC |
17.3 a 0.0 b 7.3 d 27.2 e 2.1 f |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
18.1 a 0.0 b 82.0 c 7.2 d 30.1 e 2.2 f |
NC NC NC |
NC NC NC |
||||
TPSSh | NC NC NC |
NC NC NC |
NC NC NC |
16.9 a 0.0 b 29.2 c 6.1 d 28.6 e 0.7 f |
NC NC NC |
15.5 a 0.0 b 34.0 c 6.2 d 30.0 e 1.2 f |
NC NC NC |
17.6 a 0.0 b 32.4 c 6.5 d 1.2 f |
NC NC NC |
NC NC NC |
16.4 a 0.0 b 39.5 c 6.2 d 33.1 e 1.1 f |
NC NC NC |
NC NC NC |
||||||
wB97X-D | NC NC |
NC NC |
14.9 a 0.0 b 25.6 c 8.3 d 49.4 e 3.9 f |
NC NC |
17.6 a 0.0 b 25.5 c 8.0 d 30.6 e 3.0 f |
NC NC |
16.5 a 0.0 b 31.2 c 8.2 d 32.8 e 3.6 f |
NC NC |
16.7 a 0.0 b 33.6 c 8.1 d 35.0 e 3.4 f |
NC NC |
16.4 a 0.0 b 36.4 c 8.0 d 36.7 e 3.4 f |
16.5 a 0.0 b 48.7 c 8.2 d 32.8 e 3.6 f |
17.2 a 0.0 b 36.7 c 8.0 d 35.8 e 3.4 f |
NC NC |
17.2 a 0.0 b 37.1 c 8.1 d 36.3 e 3.6 f |
||||
B97D3 | 15.0 a 0.0 b 7.8 d 66.1 e 3.3 f |
18.9 a 0.0 b 49.3 c 7.8 d 45.4 e 2.9 f |
17.4 a 0.0 b 7.9 d 46.9 e 3.3 f |
17.5 a 0.0 b 55.4 c 7.5 d 48.3 e 3.1 f |
18.1 a 0.0 b 59.6 c 8.1 d 48.8 e 3.8 f |
17.2 a 0.0 b 7.5 d 51.4 e 3.2 f |
17.9 a 0.0 b 59.2 c 7.5 d 49.0 e 3.2 f |
17.9 a 0.0 b 60.1 c 7.7 d 49.5 e 3.4 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 16.3 a 0.0 b -19.1 c 6.9 d 34.4 e 0.6 f |
15.1 a 0.0 b 52.9 c 11.6 d 71.0 e 5.5 f |
15.1 a 0.0 b 52.8 c 11.6 d 71.0 e 5.5 f |
18.6 a 0.0 b 66.4 c 11.7 d 66.8 e 5.1 f |
17.7 a 0.0 b 33.7 c 10.7 d 31.4 e 4.0 f |
17.2 a 0.0 b 33.2 c 10.6 d 31.0 e 4.2 f |
NC NC NC |
16.3 a 0.0 b 33.0 c 10.8 d 32.5 e 4.5 f |
16.3 a 0.0 b 32.8 c 10.9 d 31.7 e 4.9 f |
18.9 a 0.0 b 30.8 c 11.3 d 29.9 e 5.6 f |
16.7 a 0.0 b 41.7 c 11.4 d 37.0 e 6.0 f |
16.8 a 0.0 b 34.5 c 10.5 d 35.2 e 4.5 f |
17.9 a 0.0 b 38.7 c 10.8 d 33.9 e 5.9 f |
17.3 a 0.0 b 38.6 c 12.1 d 38.1 e 7.0 f |
18.0 a 0.0 b 39.9 c 10.9 d 35.1 e |
0.0 b 38.7 c 10.8 d 5.9 f |
||
MP2=FULL | NC NC NC |
15.3 a 0.0 b 52.9 c 11.8 d 70.9 e 5.6 f |
NC NC NC NC NC |
NC NC NC NC NC |
17.9 a 0.0 b 33.6 c 10.9 d 31.0 e 4.2 f |
17.5 a 0.0 b 33.2 c 10.8 d 30.5 e 4.4 f |
16.7 a 0.0 b 40.3 c 11.7 d 33.0 e 5.6 f |
16.6 a 0.0 b 32.6 c 10.9 d 31.5 e 4.7 f |
16.5 a 0.0 b 32.3 c 11.1 d 30.6 e 5.0 f |
18.7 a 0.0 b 23.6 c 11.9 d 24.6 e |
NC NC NC |
17.1 a 0.0 b 34.8 c 10.6 d 35.0 e 4.6 f |
18.4 a 0.0 b 38.8 c 11.1 d 31.8 e 5.7 f |
NC NC NC |
18.6 a 0.0 b 37.2 c 11.7 d 33.2 e |
NC NC |
|||
MP3 | 16.2 a 0.0 b 35.7 c 9.5 d 35.4 e 2.9 f |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
||||||||||||||
MP3=FULL | NC NC |
NC NC |
NC NC |
16.4 a 0.0 b 35.6 c 9.7 d 35.1 e 3.0 f |
NC NC |
15.1 a 0.0 b 41.7 c 10.5 d 37.2 e 4.2 f |
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 |
||||||||||||
MP4=FULL | NC NC |
NC NC |
NC NC NC |
NC NC NC |
|||||||||||||||
B2PLYP | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
17.4 a 0.0 b 8.4 d 41.2 e 2.2 f |
NC NC NC |
NC NC |
NC NC NC |
NC NC |
18.2 a 0.0 b 43.6 c 9.1 d 41.7 e |
NC NC NC |
NC NC NC |
16.8 a 0.0 b 51.7 c 8.6 d 45.6 e 3.2 f |
NC NC NC |
16.8 a 0.0 b 52.7 c 8.7 d 46.4 e |
||||
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 |
|||||
B2PLYP=FULLultrafine | 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 |
15.9 a 0.0 b 33.8 c 33.3 e |
NC NC NC |
|||||||||||||
CISD | NC NC NC |
NC NC NC |
NC NC NC |
15.9 a 0.0 b 34.7 c 34.4 e |
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 13.4 a 0.0 b 54.7 c 10.6 d 77.2 e 4.6 f |
NC NC NC NC NC |
NC NC NC NC NC |
15.6 a 0.0 b 39.7 c 9.4 d 40.4 e 2.9 f |
15.1 a 0.0 b 39.0 c 9.5 d 39.8 e 3.2 f |
14.4 a 0.0 b 44.9 c 10.4 d 41.8 e 4.2 f |
14.3 a 0.0 b 38.2 c 9.6 d 41.0 e 3.3 f |
14.2 a 0.0 b 37.8 c 10.0 d 40.0 e 3.8 f |
16.4 a 0.0 b 36.2 c 10.1 d 38.6 e |
NC NC NC |
NC NC NC NC NC |
0.0 b 43.5 c 9.7 d 42.4 e |
NC NC |
|||||
QCISD(T) | NC NC NC |
NC NC |
NC NC |
NC NC |
|||||||||||||||
QCISD(T)=FULL | NC NC NC |
NC NC |
NC NC NC |
||||||||||||||||
Coupled Cluster | CCD | NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
15.6 a 0.0 b 36.8 c 9.3 d 37.3 e 2.7 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 |
|||||
CCSD | 15.6 a 0.0 b 39.0 c 9.4 d 39.8 e |
16.4 a 0.0 b 35.7 c 10.1 d 38.1 e |
NC NC NC |
NC NC NC |
0.0 b 43.1 c 9.7 d 42.0 e |
NC NC NC |
|||||||||||||
CCSD=FULL | 15.8 a 0.0 b 38.9 c 9.6 d 39.4 e |
16.1 a 0.0 b 27.9 c 10.6 d 32.6 e |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
|||||||||||||
CCSD(T) | 16.1 a 0.0 b 41.4 c 42.4 e |
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 |
|||||||||||||||
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 | 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 | 12.6 a 0.0 b 43.0 c 8.8 d 56.7 e 0.4 f |
11.0 a 0.0 b 27.1 c 9.0 d 37.1 e -0.2 f |
14.4 a 0.0 b 51.6 c 9.0 d 62.7 e 2.5 f |
12.7 a 0.0 b 43.4 c 9.1 d 48.7 e 2.1 f |
15.3 a 0.0 b 57.6 c 9.1 d 68.0 e 3.5 f |
15.4 a 0.0 b 57.1 c 9.2 d 67.8 e 3.6 f |
13.5 a 0.0 b 57.6 c 9.1 d 51.4 e 2.0 f |
||
density functional | B1B95 | 0.0 b 14.3 c 5.3 d -0.2 f |
0.0 b 2.3 c 5.9 d -0.1 f |
|||||||
B3LYP | 15.1 a 0.0 b 36.6 c 7.4 d 51.3 e 0.4 f |
14.7 a 0.0 b 27.7 c 7.9 d 36.6 e 0.4 f |
16.5 a 0.0 b 47.5 c 7.8 d 59.8 e 2.1 f |
15.7 a 0.0 b 43.0 c 8.0 d 47.9 e 2.0 f |
19.0 a 0.0 b 51.2 c 8.3 d 62.1 e 4.2 f |
19.0 a 0.0 b 51.3 c 8.3 d 62.1 e 4.1 f |
16.5 a 0.0 b 57.0 c 7.1 d 49.0 e 1.5 f |
|||
PBEPBE | 18.4 a 0.0 b 41.5 c 6.6 d 34.8 e 1.7 f |
|||||||||
wB97X-D | -71566.9 a -71565.4 c |
-71660.6 a -71668.1 c |
-71603.9 a -71592.8 c |
-71710.2 a -71702.2 c |
NC NC |
NC NC |
||||
Moller Plesset perturbation | MP2 | 18.1 a 0.0 b 48.6 c 13.9 d 58.2 e 6.2 f |
16.9 a 0.0 b 17.8 c 12.8 d 24.6 e 4.6 f |
18.7 a 0.0 b 57.2 c 13.9 d 61.9 e 7.8 f |
17.5 a 0.0 b 32.8 c 13.4 d 33.8 e 7.0 f |
18.2 a 0.0 b 61.8 c 13.1 d 67.8 e 8.4 f |
18.4 a 0.0 b 61.8 c 13.3 d 68.0 e 8.6 f |
18.1 a 0.0 b 38.7 c 11.1 d 33.7 e 6.2 f |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 b 12.8 d 6.9 f |
0.0 b 11.0 d 4.6 f |
0.0 b 8.1 d 2.7 f |
0.0 b 16.7 d 8.6 f |
0.0 b 8.1 d 2.7 f |
|
MP2FC// B3LYP/6-31G* | NC NC |
0.0 b 10.5 d 4.3 f |
0.0 b 10.6 d 5.4 f |
0.0 b 13.0 d 6.8 f |
0.0 b 10.6 d 5.4 f |
||
MP2FC// MP2FC/6-31G* | 0.0 b 12.5 d 7.1 f |
0.0 b 10.6 d 4.7 f |
0.0 b 10.7 d 5.8 f |
0.0 b 13.1 d 7.1 f |
0.0 b 11.0 d 6.4 f |
0.0 b 10.7 d 5.8 f |
|
MP4// HF/6-31G* | 0.0 b 12.1 d 6.3 f |
0.0 b 10.0 d 3.5 f |
0.0 b 10.3 d 5.0 f |
0.0 b 10.3 d 5.0 f |
|||
MP4// B3LYP/6-31G* | 0.0 b 10.1 d 3.9 f |
0.0 b 10.0 d 4.9 f |
0.0 b 10.0 d 4.9 f |
||||
MP4// MP2/6-31G* | 0.0 b 11.2 d 5.7 f |
0.0 b 10.0 d 5.2 f |
0.0 b 10.0 d 5.2 f |
||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 b 9.9 d 3.4 f |
NC NC |
NC NC |
|||
CCSD(T)// HF/6-31G* | 0.0 b 10.3 d 3.9 f |
NC NC |
NC NC |
||||
CCSD// B3LYP/6-31G* | NC NC |
0.0 b 9.5 d 3.1 f |
|||||
CCSD(T)// B3LYP/6-31G* | NC NC |
0.0 b 9.9 d 3.6 f |
|||||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b 4.7 f |
0.0 b 4.7 f |
|||||
CCSD// MP2FC/6-31G* | 0.0 b 11.2 d 5.6 f |
0.0 b 9.6 d 3.5 f |
0.0 b 9.6 d 4.4 f |
0.0 b 11.8 d 5.6 f |
0.0 b 9.8 d 4.9 f |
0.0 b 9.6 d 4.4 f |
|
CCSD(T)// MP2FC/6-31G* | 0.0 b 11.5 d 6.2 f |
0.0 b 10.0 d 4.0 f |
0.0 b 9.8 d 4.9 f |
0.0 b 12.2 d 6.2 f |
0.0 b 10.0 d 5.4 f |
0.0 b 9.8 d 4.9 f |