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 | C5H10O | 96173 | 2-methylbutyraldehyde | ||
b | C5H10O | 96220 | 3-Pentanone | ||
c | C5H10O | 96413 | Cyclopentanol | ||
d | C5H10O | 107879 | 2-Pentanone | ||
e | C5H10O | 110623 | Pentanal | ||
f | C5H10O | 142687 | 2H-Pyran, tetrahydro- | ||
g | C5H10O | 563804 | 2-Butanone, 3-methyl- | ||
h | C5H10O | 6921353 | Oxetane, 3,3-dimethyl- |
composite | G1 | 0.0 a 13.8 c 32.7 f -28.6 g 94.3 h |
---|---|---|
G2MP2 | 0.0 a 12.7 c 32.5 f -28.2 g 92.0 h |
|
G3B3 | 0.0 a 8.2 c 30.2 f 92.1 h |
|
CBS-Q | 0.0 a -30.6 b |
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 | 0.0 a -28.5 b -90.3 c -2.3 e -116.8 f -23.2 g -27.4 h |
0.0 a -36.4 b -6.6 c 3.8 e -7.4 f -23.4 g 89.8 h |
0.0 a -36.4 b -6.6 c -21.1 d 3.8 e -7.4 f -23.4 g 89.8 h |
0.0 a -39.9 b -4.0 c -2.0 e 13.2 f -30.4 g 108.0 h |
0.0 a -36.1 b 25.3 c -34.3 d 21.2 f -25.1 g 103.4 h |
0.0 a -36.7 b 13.7 c -3.4 e 22.4 f -25.3 g 103.2 h |
0.0 a 10.5 c -3.3 e 23.6 f -26.8 g 102.3 h |
0.0 a -34.8 b 29.9 c -3.6 e 27.3 f -24.1 g 108.4 h |
0.0 a 16.4 c -33.6 d -3.2 e 28.3 f -24.6 g 106.4 h |
0.0 a -36.5 b 17.6 c -28.0 d -3.5 e 24.7 f -25.1 g 104.2 h |
NC NC NC NC NC NC NC |
0.0 a 13.7 c -32.9 d -3.1 e 26.6 f -25.8 g 104.5 h |
0.0 a -36.5 b 19.7 c -25.2 d -3.9 e 29.0 f -23.3 g 108.5 h |
0.0 a -35.5 b 16.2 c -4.1 e 26.8 f -25.2 g 104.9 h |
0.0 a -34.7 b 7.6 c -3.9 e 24.2 f -25.5 g 103.0 h |
0.0 a 14.7 c -34.6 d -4.1 e 26.2 f -26.0 g 103.7 h |
NC NC NC NC NC |
0.0 a -35.2 b 14.9 c -34.6 d -4.1 e 26.3 f -26.0 g 103.8 h |
density functional | LSDA | NC NC |
0.0 a -26.0 g 70.8 h |
NC NC |
NC NC |
0.0 a -27.1 g 61.3 h |
0.0 a -27.0 g 62.3 h |
0.0 a -29.9 g 62.2 h |
0.0 a -26.4 g 72.2 h |
0.0 a -27.0 g 71.2 h |
0.0 a -27.0 g 59.7 h |
0.0 a -25.8 g 65.1 h |
0.0 a -28.1 g 67.5 h |
0.0 a -28.4 g 60.0 h |
NC NC |
||||
BLYP | 0.0 a -28.4 b -20.6 c 0.3 e -63.9 f -24.5 g 9.1 h |
0.0 a -36.4 b 30.6 c -30.7 d 2.5 e 12.8 f -21.6 g 97.4 h |
0.0 a -36.4 b 2.5 e |
0.0 a -36.6 b 34.0 c -0.9 e 30.0 f -27.5 g 106.4 h |
0.0 a 41.4 c 2.6 e 28.3 f -24.4 g 98.8 h |
0.0 a -34.6 b 31.5 c -32.5 d -1.8 e 29.4 f -24.4 g 99.6 h |
0.0 a -33.4 b 24.8 c -2.3 e 34.5 f -25.8 g 100.3 h |
0.0 a -34.2 b -2.4 e |
0.0 a -35.0 b 31.9 c -32.5 d -1.9 e 39.3 f -24.6 g 108.2 h |
0.0 a -33.7 b 31.2 c -1.2 e 29.5 f -24.0 g 98.0 h |
0.0 a -34.2 b 28.6 c -32.2 d -2.4 e 29.5 f -22.8 g 102.9 h |
0.0 a -34.0 b 29.1 c -32.6 d -2.5 e 38.6 f -23.8 g 106.8 h |
NC NC NC NC NC |
NC NC NC NC NC NC |
|||||
B1B95 | 0.0 a -27.0 b -48.2 c -25.0 d 2.8 e -79.7 f -21.9 g -5.7 h |
0.0 a -34.3 b -8.8 c -34.5 d 0.5 e -15.8 f -30.5 g 73.3 h |
0.0 a -34.3 b -8.9 c -34.5 d 0.5 e -15.8 f -30.5 g 73.3 h |
0.0 a -9.0 c -43.6 d -8.3 e 0.7 f -37.4 g 82.8 h |
0.0 a 10.2 c -31.2 d -5.9 e 7.0 f -24.3 g 80.5 h |
0.0 a -39.5 c -72.6 d -41.1 e -31.2 f -65.4 g 40.5 h |
0.0 a -34.0 b -10.4 c -38.4 d -6.6 e 6.3 f -33.2 g 74.8 h |
0.0 a 8.2 c -37.2 d -7.4 e 8.5 f -31.2 g 81.5 h |
0.0 a -4.7 c -37.9 d -6.8 e 10.4 f -31.8 g 80.3 h |
0.0 a -4.4 c -36.3 d 4.5 f -29.3 g 74.8 h |
0.0 a -3.5 c -36.1 d -5.5 e 7.5 f -27.3 g 79.6 h |
0.0 a -33.8 b -3.6 c -31.2 d -7.0 e 13.0 f -25.1 g 83.1 h |
0.0 a -13.2 c -36.4 d 8.9 f -25.1 g 78.9 h |
0.0 a -32.9 b 12.3 f |
NC NC NC NC NC NC |
||||
B3LYP | 0.0 a -27.9 b -43.4 c 0.2 e -81.6 f -24.2 g -3.0 h |
0.0 a -36.6 b 13.2 c -20.8 d 3.6 e 91.7 h |
0.0 a -36.6 b 13.2 c -30.6 d 3.6 e -22.9 g 91.8 h |
0.0 a -37.8 b 15.7 c -0.6 e 18.5 f -29.1 g 101.9 h |
0.0 a -34.9 b 26.8 c 17.4 f 93.5 h |
0.0 a -35.4 b 16.5 c -33.2 d -1.5 e 18.5 f -23.5 g 94.1 h |
0.0 a -34.2 b 10.8 c -1.9 e 22.6 f -27.7 g 94.5 h |
0.0 a -34.3 b 30.2 c -31.9 d -1.9 e 26.4 f -25.0 g 103.3 h |
0.0 a -35.2 b 17.6 c -32.6 d -1.4 e 27.9 f -25.0 g 101.8 h |
0.0 a -34.6 b 17.0 c -1.1 e 19.3 f -24.9 g 93.4 h |
NC NC NC NC NC |
0.0 a 14.9 c -32.0 d -1.7 e 28.4 f -25.9 g 100.8 h |
0.0 a -35.0 b 15.1 c -24.3 d -2.1 e 20.0 f -23.6 g 97.7 h |
0.0 a -34.5 b 15.3 c -33.1 d -2.1 e 26.7 f 100.2 h |
0.0 a -32.7 b 2.2 c -26.3 d -1.9 e 20.2 f -25.7 g 93.2 h |
0.0 a -33.7 b 11.9 c 25.8 f -26.5 g 97.8 h |
NC NC NC NC NC |
||
B3LYPultrafine | 0.0 a -36.8 b |
0.0 a -34.9 b 26.8 c -32.9 d 17.4 f -25.0 g 93.3 h |
0.0 a -35.4 b |
0.0 a -35.2 b |
0.0 a -34.5 b |
0.0 a -33.8 b 11.9 c -2.0 e 25.9 f -26.3 g 97.8 h |
|||||||||||||
B3PW91 | 0.0 a -28.5 b -50.7 c -25.7 d -0.6 e -83.7 f -24.1 g -6.1 h |
0.0 a -36.3 b -3.5 c -20.9 d 4.4 e -8.1 f -24.4 g 83.3 h |
0.0 a -36.3 b -3.5 c -20.9 d 4.4 e -8.1 f -24.4 g 83.3 h |
0.0 a -38.7 b 0.4 c -29.0 d -0.5 e 9.8 f -27.6 g 94.7 h |
0.0 a -35.4 b 11.3 c 7.9 f -25.7 g 84.5 h |
0.0 a -36.0 b 0.7 c -25.7 d -1.3 e 9.3 f -24.4 g 84.8 h |
0.0 a -34.7 b -4.9 c -33.7 d -1.5 e 11.6 f -27.7 g 84.2 h |
0.0 a -34.2 b 14.7 c -24.6 d -1.5 e 15.3 f -23.1 g 92.2 h |
0.0 a -35.2 b 1.8 c -32.5 d -1.1 e 17.0 f -25.2 g 90.4 h |
0.0 a -35.3 b 0.8 c -1.1 e 9.6 f -25.4 g 83.8 h |
0.0 a -35.6 b 0.6 c -24.6 d -1.9 e 11.4 f -24.1 g 87.6 h |
0.0 a -35.0 b -1.7 c -33.5 d -2.0 e 14.8 f -24.6 g 88.2 h |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
|||||
mPW1PW91 | 0.0 a -27.9 b -58.7 c -24.9 d -0.0 e -90.7 f -23.9 g -10.9 h |
0.0 a -30.0 b -4.6 c 5.4 e -8.5 f -16.2 g |
0.0 a -35.8 b -10.3 c -19.9 d 5.4 e -14.3 f 79.9 h |
0.0 a -38.5 b -5.9 c 0.2 e 4.5 f -29.7 g 91.6 h |
0.0 a -29.4 b 11.4 c 8.4 f -18.6 g 86.9 h |
0.0 a -30.1 b 0.6 c -0.7 e 9.7 f 87.2 h |
0.0 a -28.9 b -4.9 c -0.9 e 12.3 f -21.4 g 86.8 h |
0.0 a -28.2 b 15.1 c -0.9 e 15.6 f -17.5 g 94.3 h |
0.0 a -34.9 b -3.5 c -32.0 d -0.4 e 12.2 f -25.3 g 87.1 h |
0.0 a -35.1 b -4.5 c -0.6 e 4.7 f -25.5 g 80.7 h |
0.0 a -29.6 b 1.5 c -1.2 e 12.4 f -16.6 g 90.2 h |
0.0 a -6.8 c -26.9 d -1.4 e 9.8 f -26.0 g 84.6 h |
0.0 a -33.2 b -16.7 c 4.9 f -26.2 g 79.8 h |
0.0 a -33.9 b |
NC NC NC NC NC NC |
||||
M06-2X | 0.0 a -23.4 b |
0.0 a -28.2 b |
0.0 a -28.1 b -11.9 c -27.5 d 9.7 e -22.9 f -24.0 g 76.4 h |
0.0 a -35.1 b |
0.0 a -31.4 b -28.9 d 3.7 e 1.2 f -25.8 g 82.0 h |
0.0 a -31.7 b |
0.0 a -30.5 b |
0.0 a -29.3 b |
0.0 a -30.1 b |
0.0 a -30.9 b |
0.0 a -28.6 b |
0.0 a -31.1 b |
0.0 a -30.3 b |
0.0 a -28.2 b |
0.0 a -29.9 b |
||||
PBEPBE | 0.0 a -27.5 b -35.1 c -24.6 d 1.2 e -73.7 f -24.3 g 1.3 h |
0.0 a -34.8 b 6.9 c 5.3 e -4.8 f 84.1 h |
0.0 a -34.8 b 6.9 c -28.8 d 5.3 e -4.8 f -23.2 g 84.1 h |
0.0 a -36.7 b 12.3 c -34.2 d 0.8 e 14.9 f -28.3 g 95.6 h |
0.0 a -33.6 b 18.9 c 11.6 f -25.0 g 84.9 h |
0.0 a -34.2 b 8.5 c -0.0 e 12.8 f -25.1 g 85.3 h |
0.0 a -33.0 b 1.9 c -0.4 e 16.7 f -27.5 g 85.3 h |
0.0 a -33.0 b 21.2 c -0.4 e 19.1 f -24.4 g 93.0 h |
0.0 a 8.5 c -31.2 d 0.1 e 21.1 f -25.0 g 91.7 h |
0.0 a -33.5 b 7.2 c -31.1 d 0.3 e 12.3 f -24.8 g 83.1 h |
0.0 a -33.8 b 7.1 c -0.6 e 13.9 f -23.6 g 87.9 h |
0.0 a -33.3 b 4.0 c -0.6 e 18.7 f -25.7 g 88.5 h |
0.0 a -31.6 b -7.1 c -30.6 d 13.3 f -25.9 g 82.7 h |
0.0 a -32.5 b |
NC NC NC NC NC |
||||
PBEPBEultrafine | 0.0 a -33.6 b 18.9 c 11.6 f -24.8 g 84.8 h |
0.0 a -33.4 b |
|||||||||||||||||
PBE1PBE | 0.0 a -27.3 b |
0.0 a -35.1 b |
0.0 a -35.1 b |
0.0 a -38.0 b |
0.0 a -34.5 b 3.7 c -0.2 e 0.8 f 79.5 h |
0.0 a -34.5 b |
0.0 a -33.8 b |
0.0 a -33.3 b |
0.0 a -34.4 b |
0.0 a -34.6 b |
0.0 a -34.8 b |
0.0 a -34.0 b |
0.0 a -32.8 b |
0.0 a -33.3 b |
|||||
HSEh1PBE | 0.0 a -27.2 b |
0.0 a -35.4 b -8.9 c 6.0 e -14.5 f -24.4 g 80.8 h |
0.0 a -35.4 b |
0.0 a -38.1 b |
0.0 a -34.6 b 6.5 c -0.2 e 2.6 f -25.7 g 81.8 h |
0.0 a -35.2 b |
0.0 a -34.0 b -9.8 c -0.2 e 6.7 f -27.8 g 81.8 h |
0.0 a -33.4 b |
0.0 a -34.5 b |
0.0 a -34.6 b |
0.0 a -34.9 b |
0.0 a -34.1 b -6.2 c -0.7 e 9.7 f -26.1 g 85.3 h |
0.0 a -32.8 b |
0.0 a -33.4 b |
|||||
TPSSh | 0.0 a -34.8 b |
0.0 a -34.8 b |
0.0 a -37.1 b |
0.0 a -33.5 b 20.8 c -31.7 d 4.0 e 7.7 f -24.4 g 80.1 h |
0.0 a -34.0 b |
0.0 a -32.5 b 4.6 c 2.0 e 11.2 f -26.3 g 79.6 h |
0.0 a -32.4 b |
0.0 a -33.4 b 11.2 c -31.3 d 0.0 e 9.6 f -24.0 g 79.1 h |
0.0 a -33.6 b |
0.0 a -32.7 b 8.0 c 2.5 e 14.0 f -24.5 g 82.5 h |
0.0 a -31.0 b |
0.0 a -31.9 b |
|||||||
wB97X-D | 0.0 a -1.7 c 7.2 e -3.6 f -25.4 g 86.3 h |
0.0 a 12.0 c 1.1 e 9.0 f -25.7 g 84.4 h |
0.0 a -3.4 c 1.1 e 12.7 f -27.8 g 84.3 h |
0.0 a 1.7 e 19.2 f -25.1 g 91.3 h |
0.0 a 1.7 c 1.7 e 19.4 f -26.2 g 91.1 h |
0.0 a -3.4 c 1.1 e 12.7 f -27.8 g 84.3 h |
0.0 a 1.9 c 1.0 e 17.6 f -25.2 g 89.3 h |
0.0 a -1.1 c -31.3 d 1.1 e 17.0 f -26.0 g 87.8 h |
|||||||||||
B97D3 | 0.0 a 7.3 e 10.8 f -24.1 g 97.3 h |
0.0 a 2.2 e 26.2 f -25.9 g 98.6 h |
0.0 a 1.9 e 30.7 f -28.1 g 98.6 h |
0.0 a 2.2 e 35.1 f -25.8 g 104.9 h |
0.0 a 2.1 e 33.7 f -27.6 g 101.1 h |
0.0 a 22.5 c -28.4 d 1.9 e 36.1 f -26.5 g 104.7 h |
0.0 a 1.5 e 33.8 f -26.4 g 102.6 h |
0.0 a 19.2 c -29.2 d 1.6 e 33.3 f -27.1 g 100.9 h |
|||||||||||
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 | 0.0 a -23.3 b -2.3 c -21.0 d 1.7 e -29.6 f -21.7 g 46.6 h |
0.0 a -28.7 b 29.0 c 8.9 e 27.3 f -21.4 g 110.9 h |
0.0 a -28.7 b 29.0 c 8.9 e 27.3 f -21.4 g 110.9 h |
0.0 a -30.9 b 25.8 c 4.4 e 43.8 f -28.4 g 120.8 h |
0.0 a 16.8 c -26.7 d 4.0 e 20.0 f -25.0 g 93.7 h |
0.0 a -28.3 b 7.8 c 4.2 e 20.0 f -24.0 g 94.2 h |
0.0 a 5.0 e |
0.0 a 19.6 c 4.8 e 27.6 f -25.4 g 99.3 h |
0.0 a 2.8 c -22.9 d 26.9 f -23.6 g 96.8 h |
0.0 a -28.0 b -0.1 c 6.3 e 14.4 f -25.0 g 88.0 h |
0.0 a 3.8 c -21.4 d 6.2 e 26.6 f -25.1 g 95.4 h |
0.0 a -26.3 b 9.9 c -23.8 d 4.2 e 28.0 f -21.6 g 102.4 h |
NC NC NC |
0.0 a 6.4 e |
0.0 a -25.3 b 15.5 f |
|||
MP2=FULL | 0.0 a -23.2 b 1.7 e |
0.0 a -28.6 b 9.0 e |
0.0 a -28.6 b 9.0 e |
0.0 a -30.8 b 4.6 e |
0.0 a -28.9 b 16.3 c 4.3 e 19.1 f -25.2 g 92.9 h |
0.0 a -28.3 b 4.6 e |
0.0 a 5.4 e |
0.0 a 18.4 c 5.1 e 26.8 f -25.6 g 98.6 h |
0.0 a 1.7 c -22.8 d 26.0 f -23.8 g 96.0 h |
0.0 a -26.4 b 8.9 e |
0.0 a -26.3 b 4.4 e |
0.0 a -25.5 b 15.7 f |
|||||||
MP3 | 0.0 a -31.0 b 7.2 c -29.3 d 2281.0 e 11.0 f -24.7 g 86.6 h |
0.0 a 4.1 b |
0.0 a -28.8 b |
||||||||||||||||
MP3=FULL | 0.0 a -31.0 b 6.8 c -29.2 d 6.5 e 10.2 f -24.8 g 85.8 h |
0.0 a -6.8 c 5.4 e 11.0 f -26.5 g 83.5 h |
0.0 a -28.8 b |
||||||||||||||||
MP4=FULL | 0.0 a -28.6 b |
0.0 a -29.9 b |
0.0 a -27.4 b |
||||||||||||||||
B2PLYP | 0.0 a -26.1 b |
0.0 a -33.6 b |
0.0 a -33.6 b |
0.0 a -35.4 b |
0.0 a -32.7 b 24.9 c 0.7 e 19.2 f -25.0 g 95.9 h |
0.0 a -32.9 b |
0.0 a -32.4 b |
0.0 a -32.1 b |
0.0 a -31.5 b 10.5 c 0.7 e 24.4 f -25.3 g 98.4 h |
0.0 a -29.6 b |
0.0 a -30.7 b |
||||||||
B2PLYP=FULL | 0.0 a -26.1 b |
0.0 a -33.6 b |
0.0 a -33.6 b |
0.0 a -35.3 b |
0.0 a -32.7 b |
0.0 a -32.9 b |
0.0 a -31.9 b |
0.0 a -32.1 b |
0.0 a -31.4 b |
0.0 a -29.6 b |
0.0 a -30.6 b |
||||||||
B2PLYP=FULLultrafine | NC NC NC NC |
||||||||||||||||||
Configuration interaction | CID | 0.0 a 6.3 e |
0.0 a -32.0 b 6.3 e |
0.0 a -35.0 b 1.3 e |
0.0 a -0.1 e |
0.0 a 0.3 e |
|||||||||||||
CISD | 0.0 a 6.4 e |
0.0 a 6.4 e |
0.0 a 1.4 e |
0.0 a 0.0 e |
0.0 a 0.3 e |
||||||||||||||
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 | 0.0 a -28.4 b 7.1 e |
0.0 a -28.4 b 7.1 e |
0.0 a -31.2 b 2.5 e |
0.0 a -30.4 b 1.4 e |
0.0 a -29.6 b 1.7 e |
0.0 a -30.1 b |
0.0 a -28.1 b 1.6 e |
|||||||||||
QCISD(T) | 0.0 a -29.2 b |
0.0 a -26.9 b |
|||||||||||||||||
QCISD(T)=FULL | 0.0 a -29.2 b |
||||||||||||||||||
Coupled Cluster | CCD | 0.0 a -28.3 b 6.8 e |
0.0 a -28.3 b 6.8 e |
0.0 a -31.2 b 2.1 e |
0.0 a 1.0 e 14.4 f |
0.0 a -29.5 b 1.3 e |
0.0 a 1.6 e |
0.0 a -28.0 b 1.2 e |
|||||||||||
CCSD | 0.0 a -30.2 b |
0.0 a -27.9 b |
|||||||||||||||||
CCSD=FULL | 0.0 a -30.1 b |
||||||||||||||||||
CCSD(T) | 0.0 a -29.3 b |
||||||||||||||||||
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 | 0.0 a -18.4 c -32.4 d -0.6 e 4.7 f -30.9 g 90.0 h |
0.0 a -33.2 b 12.9 c -27.2 d -1.4 e 13.9 f -25.4 g 88.0 h |
0.0 a -18.7 c -31.7 d -2.1 e 5.1 f -30.7 g 90.2 h |
0.0 a 17.0 c -2.8 e 19.6 f -25.6 g 95.3 h |
0.0 a -16.5 c -1.6 e 7.0 f -32.7 g 96.7 h |
0.0 a -17.0 c -33.3 d -1.6 e 6.8 f -32.8 g 96.5 h |
0.0 a -35.1 b 15.6 c -34.4 d -4.1 e 27.5 f -25.6 g 105.1 h |
||
density functional | B1B95 | NC NC NC NC NC NC |
NC NC NC NC NC NC |
|||||||
B3LYP | 0.0 a -5.2 c -31.5 d 1.6 e 8.1 f -31.8 g 79.9 h |
0.0 a -32.8 b 11.0 c -27.1 d 1.1 e 12.1 f -27.5 g 79.2 h |
0.0 a -2.4 c -29.2 d -0.2 e 9.7 f -28.1 g 82.3 h |
0.0 a 15.7 c -0.6 e 16.7 f -24.6 g 86.4 h |
0.0 a -1.8 c -33.0 d 0.6 e 10.9 f -32.5 g 85.5 h |
0.0 a -1.2 c -33.0 d 0.6 e 11.5 f -33.9 g 85.9 h |
0.0 a -34.0 b 13.3 c -2.1 e 26.8 f -26.0 g 99.3 h |
|||
PBEPBE | 0.0 a -32.7 b 2.3 c -0.5 e 19.1 f -26.0 g 88.1 h |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 2.2 c -22.9 d 7.2 e 36.5 f -29.4 g 99.8 h |
0.0 a 5.3 c -19.9 d 6.9 e 17.6 f -26.9 g 79.0 h |
0.0 a 1.9 c -21.2 d 7.1 e 37.3 f -29.0 g 98.8 h |
0.0 a -0.1 c 6.8 e 20.7 f -27.2 g 83.3 h |
0.0 a 7.0 c 7.0 e 40.7 f -30.4 g 106.4 h |
0.0 a 7.0 c 7.1 e 40.8 f -30.7 g 106.1 h |
0.0 a -6.8 c 5.5 e 16.7 f -25.2 g 88.4 h |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
||
MP2FC// B3LYP/6-31G* | NC NC NC |
|||||
MP2FC// MP2FC/6-31G* | NC NC NC |
NC NC NC NC |
||||
Coupled Cluster | CCSD// MP2FC/6-31G* | NC NC NC NC |
||||
CCSD(T)// MP2FC/6-31G* | NC NC NC NC |