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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 | C4H6O | 1708298 | Furan, 2,5-dihydro- | ![]() |
|
b | C4H6O | 15798648 | cis-2-butenal | ![]() |
|
c | CHOCHCHCH3 | 4170303 | 2-Butenal | 0.0 | ![]() |
d | C4H6O | 1191953 | Cyclobutanone | 18.1 | ![]() |
e | C4H6O | 1191997 | Furan, 2,3-dihydro- | 34.7 | ![]() |
f | CH2CHOCHCH2 | 109933 | Vinyl ether | 97.0 | ![]() |
semi-empirical | AM1 | 0.0 c 10.4 d 9.5 e 356.3 f |
---|---|---|
PM3 | 29.7 a 0.9 b 0.0 c -14.7 d 17.3 e 118.0 f |
|
MNDOd | 0.0 c -37.0 d -7.9 e 8387.6 f |
|
composite | G1 | NC NC NC |
G2MP2 | NC NC NC |
|
G2 | NC NC NC |
|
G3 | 51.7 a -25.8 b 0.0 c 18.6 d 38.1 e 308.1 f |
|
G3B3 | 48.7 a 9.1 b 0.0 c 18.0 d 37.4 e 291.1 f |
|
G3MP2 | 51.9 a 9.1 b 0.0 c 20.2 d 38.4 e 342.9 f |
|
G4 | 48.3 a 9.0 b 0.0 c 15.3 d 37.3 e 292.4 f |
|
CBS-Q | 42.8 a 227.9 b 0.0 c 30.3 e 312.3 f |
|
Group additivity | gaw | 0.0 c |
molecular mechanics | MM3 | 0.0 c 12.1 d -13.2 e 58.1 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -92.5 a 1.3 b 0.0 c -94.0 d -113.6 e 356.7 f |
20.7 a -0.9 b 0.0 c 9.3 d 10.2 e 321.1 f |
20.7 a -0.9 b 0.0 c 9.3 d 10.2 e 318.6 f |
47.9 a 4.1 b 0.0 c 32.1 d 45.4 e 349.9 f |
51.5 a 5.8 b 0.0 c 16.3 d 45.1 e 363.8 f |
51.6 a 5.8 b 0.0 c 17.3 d 45.4 e 360.6 f |
53.6 a 7.9 b 0.0 c 22.7 d 48.2 e 356.6 f |
55.7 a 6.3 b 0.0 c 21.4 d 49.8 e 360.1 f |
6.4 b 0.0 c 23.3 d 49.5 e 355.2 f |
51.2 a 7.3 b 0.0 c 18.6 d 45.1 e 356.0 f |
54.0 a 9.9 b 0.0 c 26.9 d 48.4 e 99.1 f |
55.3 a 7.9 b 0.0 c 48.9 e 351.6 f |
55.9 a 5.9 b 0.0 c 24.0 d 50.5 e 358.9 f |
53.3 a 8.9 b 0.0 c 27.7 d 48.0 e 349.8 f |
52.2 a 9.9 b 0.0 c 22.9 d 48.1 e 357.3 f |
52.9 a 0.0 c 28.1 d 47.6 e 98.6 f |
53.3 a 8.9 b 0.0 c 27.7 d 48.0 e 99.0 f |
53.0 a 10.1 b 0.0 c 47.7 e 100.2 f |
density functional | LSDA | -71.6 a 3.6 b 0.0 c -97.1 d -126.1 e |
5.1 a -0.5 b 0.0 c -31.8 d -23.3 e 66.0 f |
5.1 a -0.5 b 0.0 c -31.8 d -23.3 e |
24.7 a 4.7 b 0.0 c -8.0 d 5.6 e |
10.9 a 5.5 b 0.0 c -18.9 d -9.6 e 85.3 f |
11.2 a 5.5 b 0.0 c -18.7 d -9.4 e 83.3 f |
15.0 a 8.3 b 0.0 c -15.2 d -4.5 e 85.7 f |
19.1 a 5.8 b 0.0 c -15.6 d -2.0 e 87.5 f |
19.2 a 5.9 b 0.0 c -14.1 d -1.9 e 82.5 f |
6.1 a 5.9 b 0.0 c -19.8 d -14.0 e 77.3 f |
10.5 a 5.1 b 0.0 c -18.9 d -10.3 e 80.6 f |
14.1 a 8.2 b 0.0 c -10.4 d -4.8 e 77.8 f |
9.3 a 9.2 b 0.0 c -16.1 d -8.2 e 83.9 f |
14.1 a 8.2 b 0.0 c -10.4 d -4.8 e |
||||
BLYP | -29.2 a 3.0 b 0.0 c -56.9 d -75.0 e 299.0 f |
48.9 a 0.1 b 0.0 c 8.5 d 24.6 e 299.7 f |
48.9 a 0.1 b 0.0 c 8.5 d 24.6 e 299.7 f |
70.8 a 5.0 b 0.0 c 36.6 d 55.5 e 323.9 f |
64.6 a 5.6 b 0.0 c 26.1 d 48.2 e 324.6 f |
64.7 a 5.7 b 0.0 c 26.2 d 48.2 e 322.3 f |
69.6 a 8.4 b 0.0 c 30.8 d 54.6 e 323.6 f |
72.7 a 5.8 b 0.0 c 29.6 d 55.6 e 322.9 f |
5.9 b 0.0 c 30.7 d 55.2 e 92.9 f |
61.9 a 5.9 b 0.0 c 26.0 d 45.4 e 316.6 f |
NC |
64.4 a 0.0 c 26.4 d 47.6 e 317.1 f |
a d f |
0.0 c 28.5 d 50.4 e 92.2 f |
a d |
||||
B1B95 | 0.0 c -83.3 d -93.6 e 322.6 f |
0.0 c -17.2 d -0.8 e 317.4 f |
0.0 c -17.2 d -0.8 e 317.4 f |
0.0 c 7.4 d 30.7 e 345.0 f |
0.0 c -4.5 d 13.6 e 335.0 f |
0.0 c -2.8 d 22.1 e 364.0 f |
40.8 a 8.0 b 0.0 c 0.8 d 26.0 e 340.3 f |
0.0 c 0.5 d 27.5 e 342.2 f |
0.0 c 1.7 d 27.4 e 337.5 f |
0.0 c -3.5 d 18.1 e 333.6 f |
NC |
0.0 c -1.3 d 22.6 e 336.8 f |
0.0 c 3.6 d 22.4 e 324.8 f |
0.0 c -1.3 d 21.8 e 331.9 f |
35.8 a 0.0 c 90.2 f |
0.0 c 3.6 d 22.4 e 88.2 f |
|||
B3LYP | -49.2 a 2.5 b 0.0 c -70.5 d -88.8 e 314.4 f |
35.4 a -0.3 b 0.0 c 0.8 d 14.3 e 307.1 f |
35.4 a -0.3 b 0.0 c 0.8 d 14.3 e 307.1 f |
57.5 a 4.8 b 0.0 c 27.0 d 45.2 e 332.2 f |
51.9 a 5.7 b 0.0 c 15.7 d 37.7 e 333.8 f |
52.0 a 5.7 b 0.0 c 16.1 d 37.8 e 331.2 f |
56.1 a 8.2 b 0.0 c 20.7 d 43.0 e 331.4 f |
59.4 a 5.9 b 0.0 c 20.4 d 44.9 e 331.9 f |
6.0 b 0.0 c 21.6 d 44.5 e 327.1 f |
49.9 a 6.2 b 0.0 c 16.7 d 35.7 e 325.6 f |
0.0 c 25.8 d 44.1 e 88.5 f |
61.2 a 8.0 b 0.0 c 25.3 d 47.4 e 328.4 f |
52.6 a 5.4 b 0.0 c 17.6 d 38.2 e 327.1 f |
57.0 a 8.2 b 0.0 c 26.3 d 43.8 e 323.9 f |
52.2 a 9.2 b 0.0 c 19.9 d 40.3 e 330.1 f |
56.0 a 9.3 b 0.0 c 43.7 e 324.6 f |
57.0 a 8.2 b 0.0 c 26.3 d 43.8 e 87.9 f |
||
B3LYPultrafine | 0.0 c 15.6 d 37.6 e 333.7 f |
NC |
0.0 c 26.2 d 323.7 f |
NC |
56.0 a 9.3 b 0.0 c 26.7 d 43.7 e 88.3 f |
||||||||||||||
B3PW91 | -51.5 a 2.8 b 0.0 c -81.6 d -92.6 e 324.2 f |
25.7 a 0.3 b 0.0 c -16.0 d 2.9 e 312.9 f |
25.7 a 0.3 b 0.0 c -16.0 d 2.9 e 312.9 f |
47.5 a 5.0 b 0.0 c 10.2 d 33.7 e 337.2 f |
40.8 a 6.0 b 0.0 c -1.4 d 24.9 e 337.5 f |
41.0 a 6.0 b 0.0 c -0.9 d 25.1 e 334.8 f |
43.3 a 8.3 b 0.0 c 2.8 d 28.7 e 334.9 f |
46.4 a 6.2 b 0.0 c 3.1 d 30.9 e 336.3 f |
6.3 b 0.0 c 4.3 d 30.7 e 331.6 f |
37.8 a 6.6 b 0.0 c -0.5 d 22.4 e 329.4 f |
NC |
41.0 a 5.7 b 0.0 c 0.9 d 25.6 e 332.1 f |
42.5 a 8.3 b 0.0 c 7.9 d 28.3 e 327.5 f |
0.0 c 2.3 d 26.2 e 98.3 f |
42.5 a 8.3 b 0.0 c 7.9 d 28.3 e 91.5 f |
||||
mPW1PW91 | -58.9 a 2.6 b 0.0 c -86.9 d -98.6 e 327.8 f |
14.4 a -4.9 b 0.0 c -20.3 d -3.1 e 309.1 f |
19.3 a -0.1 b 0.0 c -20.1 d -2.8 e 313.9 f |
42.0 a 4.7 b 0.0 c 6.0 d 28.7 e 338.8 f |
30.9 a 1.2 b 0.0 c -5.8 d 19.8 e 334.7 f |
31.1 a 1.2 b 0.0 c -5.3 d 20.0 e 332.0 f |
33.8 a 3.6 b 0.0 c 43.7 d 23.8 e 332.0 f |
36.5 a 1.5 b 0.0 c -1.2 d 25.8 e 333.7 f |
6.1 b 0.0 c 0.2 d 25.9 e 333.4 f |
32.6 a 6.5 b 0.0 c -4.7 d 17.6 e 331.2 f |
NC |
31.3 a 0.8 b 0.0 c -2.9 d 21.1 e 329.5 f |
37.3 a 8.3 b 0.0 c 3.8 d 23.5 e 329.1 f |
0.0 c -1.7 d 21.8 e 336.0 f |
37.3 a 8.3 b 0.0 c 3.8 d 23.5 e 92.0 f |
||||
M06-2X | NC |
7.5 a -2.4 b 0.0 c -11.8 d -11.4 e 298.0 f |
NC |
30.6 a 4.5 b 0.0 c 15.5 e 324.8 f |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
PBEPBE | -38.2 a 3.4 b 0.0 c -74.5 d -87.1 e 309.7 f |
31.4 a 0.2 b 0.0 c -15.9 d 4.7 e 305.5 f |
31.4 a 0.2 b 0.0 c -15.9 d 4.7 e 305.5 f |
54.9 a 5.0 b 0.0 c 12.4 d 37.4 e 330.1 f |
46.5 a 5.9 b 0.0 c 1.4 d 27.6 e 330.3 f |
46.5 a 5.9 b 0.0 c 1.6 d 27.7 e 326.1 f |
50.3 a 8.4 b 0.0 c 5.3 d 32.9 e 327.2 f |
52.4 a 6.0 b 0.0 c 4.5 d 33.6 e 327.6 f |
6.1 b 0.0 c 5.7 d 33.4 e 322.8 f |
42.3 a 6.2 b 0.0 c 1.0 d 23.9 e 320.5 f |
NC |
46.1 a 5.4 b 0.0 c 2.3 d 27.4 e 322.2 f |
48.3 a 8.2 b 0.0 c 9.2 d 31.3 e 319.1 f |
0.0 c 3.9 d 29.1 e 325.7 f |
48.3 a 8.2 b 0.0 c 9.2 d 31.3 e 90.2 f |
||||
PBEPBEultrafine | 0.0 c 27.6 e 328.5 f |
NC |
NC |
NC |
|||||||||||||||
PBE1PBE | NC |
NC |
NC |
NC |
33.4 a 5.8 b 0.0 c 17.4 e 339.1 f |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||
HSEh1PBE | NC |
20.0 a 0.0 b 0.0 c -2.3 e 313.7 f |
NC |
NC |
36.0 a 6.0 b 0.0 c 20.4 e 339.1 f |
NC |
38.9 a 8.3 b 0.0 c 24.4 e |
NC |
NC |
NC |
NC |
NC |
38.2 a 8.5 b 0.0 c 24.1 e 328.4 f |
NC |
|||||
TPSSh | 40.3 a 5.7 b 0.0 c 23.9 e 97.0 f |
42.5 a 8.1 b 0.0 c 7.8 d 27.8 e 95.2 f |
37.2 a 6.2 b 0.0 c 4.3 d 21.4 e 324.4 f |
41.2 a 8.1 b 0.0 c 12.6 d 27.1 e 87.6 f |
|||||||||||||||
wB97X-D | 27.0 a -0.9 b 0.0 c -20.3 d 3.9 e 315.8 f |
39.7 a 4.8 b 0.0 c -6.9 d 23.3 e 338.5 f |
42.3 a 7.1 b 0.0 c -2.0 d 27.3 e 335.3 f |
45.8 a 5.1 b 0.0 c -0.2 d 30.0 e 332.4 f |
47.7 a 6.9 b 0.0 c 2.0 d 31.8 e 333.1 f |
42.3 a 7.1 b 0.0 c -2.0 d 27.3 e 335.3 f |
42.7 a 7.3 b 0.0 c 3.3 d 28.0 e 328.3 f |
42.2 a 8.6 b 0.0 c 3.4 d 28.0 e 329.0 f |
|||||||||||
B97D3 | 47.4 a 0.5 b 0.0 c 3.2 d 22.2 e 307.6 f |
61.9 a 6.0 b 0.0 c 44.7 e 331.0 f |
64.9 a 8.3 b 0.0 c 49.1 e 328.9 f |
67.2 a 6.2 b 0.0 c 23.6 d 50.0 e 325.4 f |
64.4 a 9.2 b 0.0 c 27.0 d 49.5 e 322.7 f |
69.3 a 8.0 b 0.0 c 52.9 e 326.2 f |
64.5 a 8.0 b 0.0 c 49.0 e 321.8 f |
63.7 a 9.1 b 0.0 c 28.1 d 49.0 e 322.7 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 | -10.2 a 2.1 b 0.0 c -55.5 d -41.8 e 363.5 f |
50.6 a 0.0 b 0.0 c 7.7 d 29.9 e 321.3 f |
50.6 a 0.0 b 0.0 c 7.7 d 29.9 e 321.3 f |
71.3 a 5.5 b 0.0 c 31.2 d 59.9 e 347.2 f |
47.6 a 5.5 b 0.0 c 4.0 d 31.7 e 347.6 f |
47.0 a 5.7 b 0.0 c 4.7 d 31.2 e 347.8 f |
a b e f |
5.8 b 0.0 c 2.0 d 34.7 e 344.9 f |
6.3 b 0.0 c 3.1 d 33.4 e 342.6 f |
38.9 a 6.0 b 0.0 c -3.4 d 21.9 e 338.2 f |
7.9 b 0.0 c 11.7 d 33.2 e 334.4 f |
54.2 a 5.4 b 0.0 c 4.9 d 36.4 e 345.6 f |
41.5 a 8.3 b 0.0 c 7.2 d 25.5 e 332.9 f |
NC NC NC |
39.1 a 0.0 c 7.3 d 97.4 f |
41.5 a 8.3 b 0.0 c 7.2 d 25.5 e |
||
MP2=FULL | NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
46.9 a 5.5 b 0.0 c 3.4 d 30.9 e 347.5 f |
46.3 a 5.7 b 0.0 c 3.9 d 30.4 e 347.8 f |
47.7 a 8.4 b 0.0 c 10.0 d 32.5 e 342.6 f |
53.2 a 5.9 b 0.0 c 1.0 d 33.9 e 345.4 f |
6.4 b 0.0 c 2.1 d 32.6 e 343.2 f |
NC NC NC |
NC |
NC NC NC NC |
40.7 a 8.7 b 0.0 c 7.9 d 335.4 f |
NC |
NC NC |
||||
MP3 | 0.0 c 6.1 d 25.4 e 338.3 f |
||||||||||||||||||
MP3=FULL | 36.3 a 5.8 b 0.0 c 5.6 d 24.6 e 102.1 f |
36.7 a 8.1 b 0.0 c 11.7 d 26.0 e |
|||||||||||||||||
MP4 | NC |
NC |
NC |
||||||||||||||||
MP4=FULL | NC |
NC |
NC |
||||||||||||||||
B2PLYP | 51.4 a 5.4 b 0.0 c 36.4 e 104.8 f |
52.8 a 8.1 b 0.0 c 20.8 d 38.6 e |
|||||||||||||||||
Configuration interaction | CID | NC NC NC |
NC NC NC |
NC NC NC |
38.4 a 5.5 b 0.0 c 27.9 e 350.9 f |
NC NC NC |
|||||||||||||
CISD | NC NC NC |
NC NC NC |
NC NC NC |
39.6 a 5.4 b 0.0 c 28.6 e 350.7 f |
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 | NC | 39.9 a -0.7 b 0.0 c 11.0 d 22.8 e 304.6 f |
NC NC NC |
NC NC NC NC |
a b d f |
45.6 a 4.6 b 0.0 c 9.5 d 32.8 e 102.4 f |
46.2 a 7.1 b 0.0 c 99.9 f |
NC NC NC |
5.3 b 0.0 c 103.0 f |
NC NC NC |
NC |
NC NC |
NC |
NC |
||||
QCISD(T) | NC NC |
NC |
NC |
||||||||||||||||
Coupled Cluster | CCD | NC | NC NC NC |
NC NC NC |
NC NC NC NC |
39.7 a 5.6 b 0.0 c 6.1 d 337.8 f |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC |
NC |
NC |
NC |
||||
CCSD | NC NC |
NC |
NC |
NC |
NC |
||||||||||||||
CCSD=FULL | NC |
NC |
NC |
NC |
NC |
||||||||||||||
CCSD(T) | NC NC |
NC |
|||||||||||||||||
CCSD(T)=FULL | 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 | 36.6 a 6.3 b 0.0 c 17.6 d 36.7 e 360.0 f |
42.9 a 8.3 b 0.0 c 3.4 d 37.3 e 374.0 f |
35.2 a 5.4 b 0.0 c 23.1 d 35.8 e 348.7 f |
46.9 a 7.6 b 0.0 c 15.2 d 42.4 e 361.8 f |
37.6 a 5.7 b 0.0 c 25.0 d 37.4 e 348.0 f |
37.5 a 5.8 b 0.0 c 24.4 d 37.2 e 348.2 f |
53.9 a 9.4 b 0.0 c 28.0 d 48.7 e 350.1 f |
||
density functional | B1B95 | 27.7 a 7.0 b 0.0 c -13.0 d 13.5 e 105.5 f |
23.7 a 8.4 b 0.0 c -24.0 d 5.9 e 108.1 f |
|||||||
B3LYP | 43.3 a 7.4 b 0.0 c 10.1 d 32.5 e 334.8 f |
43.5 a 8.4 b 0.0 c 1.5 d 29.6 e 340.1 f |
43.4 a 5.9 b 0.0 c 19.5 d 34.5 e 325.8 f |
47.6 a 7.1 b 0.0 c 13.9 d 35.5 e 330.9 f |
44.8 a 6.3 b 0.0 c 15.5 d 32.9 e 325.0 f |
45.4 a 6.4 b 0.0 c 15.7 d 33.5 e 325.1 f |
57.1 a 8.8 b 0.0 c 26.2 d 44.4 e 325.3 f |
|||
PBEPBE | 48.6 a 8.9 b 0.0 c 9.2 d 31.9 e 320.5 f |
|||||||||
Moller Plesset perturbation | MP2 | 61.0 a 8.0 b 0.0 c 19.4 d 51.4 e 348.4 f |
43.1 a 8.5 b 0.0 c -11.0 d 26.3 e 355.7 f |
59.4 a 6.7 b 0.0 c 28.5 d 50.7 e 336.1 f |
44.3 a 7.0 b 0.0 c 1.7 d 28.1 e 342.6 f |
62.0 a 6.8 b 0.0 c 27.8 d 51.1 e 334.7 f |
62.2 a 6.9 b 0.0 c 27.5 d 51.3 e 334.9 f |
40.5 a 9.0 b 0.0 c 6.5 d 24.8 e 332.8 f |
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 c 3.0 d 36.6 e 368.1 f |
0.0 c 66.6 d 173.0 e 445.0 f |
0.0 c 66.6 d 173.0 e 445.0 f |
||
MP2FC// B3LYP/6-31G* | 0.0 c 5.6 d 37.3 e 350.7 f |
|||||
MP2FC// MP2FC/6-31G* | NC |
NC NC |
0.0 c 7.9 d 337.1 f |
0.0 c 9.3 d 32.5 e 347.5 f |
0.0 c 7.9 d 337.1 f |
|
MP4// HF/6-31G* | 0.0 c 5.9 d 39.1 e 363.4 f |
|||||
MP4// MP2/6-31G* | NC |
|||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 c 8.1 d 38.2 e 361.6 f |
0.0 c |
0.0 c |
||
CCSD(T)// HF/6-31G* | 0.0 c 9.4 d 39.6 e 362.3 f |
0.0 c |
0.0 c |
|||
CCSD(T)//B3LYP/6-31G(2df,p) | 41.2 a 7.4 b 0.0 c 12.1 d 28.2 e 328.9 f |
41.2 a 7.4 b 0.0 c 12.1 d 28.2 e 328.9 f |
||||
CCSD// MP2FC/6-31G* | NC |
NC |
0.0 c 329.2 f |
0.0 c 329.2 f |
||
CCSD(T)// MP2FC/6-31G* | NC |
NC |
NC |