![]() |
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 | CH3CCH | 74997 | propyne | 0.0 | ![]() |
b | CH2CCH2 | 463490 | allene | 6.8 | ![]() |
c | C3H4 | 2781853 | cyclopropene | 94.2 | ![]() |
composite | G3B3 | NC NC |
---|---|---|
G3MP2 | 0.0 a -0.9 b |
|
CBS-Q | 0.0 a -2.9 b 108.0 c |
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-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 67.0 b 127.0 c |
0.0 a 11.7 b 165.9 c |
0.0 a 11.7 b 165.9 c |
0.0 a 3.3 b 150.3 c |
0.0 a 6.7 b 109.5 c |
0.0 a 5.4 b 108.1 c |
0.0 a 4.1 b 112.0 c |
0.0 a 9.2 b 117.8 c |
0.0 a 8.3 b 115.7 c |
0.0 a 6.9 b 109.0 c |
0.0 a 6.2 b 114.2 c |
0.0 a 8.3 b 119.7 c |
0.0 a 3.5 b 109.8 c |
0.0 a 6.3 b 114.5 c |
0.0 a 6.4 b 114.7 c |
0.0 a 3.1 b 111.2 c |
0.0 a 6.0 b 115.0 c |
0.0 a 6.3 b 114.6 c |
0.0 a 6.3 b |
0.0 a 3.3 b 111.1 c |
0.0 a 6.1 b 115.0 c |
density functional | LSDA | 0.0 a -10.4 b |
0.0 a -10.4 b |
0.0 a -18.7 b |
0.0 a -18.0 b |
0.0 a -13.8 b |
0.0 a -16.6 b |
0.0 a -18.3 b |
0.0 a -14.7 b |
0.0 a -17.8 b |
||||||||||||
BLYP | 0.0 a 9.4 b 93.1 c |
0.0 a -9.1 b 131.5 c |
0.0 a -9.1 b 131.5 c |
0.0 a -16.8 b 118.0 c |
0.0 a -17.2 b 93.3 c |
0.0 a -17.7 b 92.3 c |
0.0 a -16.9 b 97.3 c |
0.0 a -11.3 b 105.1 c |
0.0 a -12.3 b 102.5 c |
0.0 a -15.7 b 95.8 c |
0.0 a -13.7 b 102.9 c |
0.0 a -13.4 b 104.6 c |
0.0 a -17.1 b 94.6 c |
0.0 a -13.5 b 103.3 c |
0.0 a -16.6 b 96.4 c |
0.0 a -13.6 b 103.8 c |
0.0 a -13.4 b |
0.0 a -15.8 b 96.5 c |
0.0 a -13.5 b 103.8 c |
|||
B1B95 | 0.0 a 23.1 b 82.2 c |
0.0 a 0.7 b 123.0 c |
0.0 a 0.7 b 123.0 c |
0.0 a -5.5 b 109.3 c |
0.0 a -10.1 b 72.4 c |
0.0 a 8.9 b 91.4 c |
0.0 a -6.9 b 78.7 c |
0.0 a 15.9 b 103.9 c |
0.0 a -2.7 b 83.9 c |
0.0 a -5.6 b 76.7 c |
0.0 a -7.4 b 79.5 c |
0.0 a -7.1 b 83.0 c |
0.0 a -7.9 b 76.3 c |
0.0 a -7.4 b 80.0 c |
0.0 a -10.6 b 74.9 c |
0.0 a -7.4 b 80.4 c |
0.0 a -7.4 b |
0.0 a -10.1 b 74.9 c |
0.0 a -7.4 b 80.4 c |
|||
B3LYP | 0.0 a 20.3 b 95.8 c |
0.0 a -4.6 b 134.0 c |
0.0 a -4.6 b 134.0 c |
0.0 a -12.3 b 119.9 c |
0.0 a -12.2 b 91.3 c |
0.0 a -12.9 b 90.3 c |
0.0 a -12.6 b 94.8 c |
0.0 a -6.9 b 102.8 c |
0.0 a -8.0 b 100.3 c |
0.0 a -10.9 b 93.6 c |
0.0 a -9.4 b 100.2 c |
0.0 a -9.0 b 102.5 c |
0.0 a -12.7 b 92.7 c |
0.0 a -9.3 b 100.7 c |
0.0 a -9.0 b 100.7 c |
0.0 a -12.5 b 94.5 c |
0.0 a -9.4 b 101.2 c |
0.0 a -9.2 b 100.6 c |
0.0 a -9.3 b |
0.0 a -11.9 b 94.5 c |
0.0 a -9.3 b 101.2 c |
|
B3LYPultrafine | 0.0 a -4.6 b 134.0 c |
0.0 a -12.2 b 91.4 c |
0.0 a -12.9 b 90.3 c |
0.0 a -12.6 b 94.8 c |
0.0 a -6.9 b 102.9 c |
0.0 a -10.8 b 93.6 c |
0.0 a -9.4 b 100.2 c |
0.0 a -9.0 b 102.5 c |
0.0 a -12.7 b 92.7 c |
0.0 a -9.3 b 100.7 c |
0.0 a -12.5 b 94.5 c |
0.0 a -9.4 b 101.2 c |
0.0 a -11.9 b 94.5 c |
0.0 a -9.3 b 101.2 c |
||||||||
B3PW91 | 0.0 a 20.0 b 86.2 c |
0.0 a -4.6 b 122.6 c |
0.0 a -4.6 b 122.6 c |
0.0 a -11.9 b 108.6 c |
0.0 a -11.7 b 78.3 c |
0.0 a -12.4 b 77.3 c |
0.0 a -12.3 b 80.7 c |
0.0 a -7.3 b 88.2 c |
0.0 a -8.4 b 85.8 c |
0.0 a -10.2 b 80.0 c |
0.0 a -9.3 b 85.4 c |
0.0 a -9.0 b 88.3 c |
0.0 a -12.4 b 79.1 c |
0.0 a -9.2 b 86.1 c |
0.0 a -12.1 b 80.8 c |
0.0 a -9.2 b 86.4 c |
0.0 a -9.2 b |
0.0 a -11.7 b 80.7 c |
0.0 a -9.1 b 86.4 c |
|||
mPW1PW91 | 0.0 a 22.7 b 85.6 c |
0.0 a -6.7 b 118.7 c |
0.0 a -3.6 b 121.7 c |
0.0 a -10.8 b 107.8 c |
0.0 a -13.5 b 73.5 c |
0.0 a -14.3 b 72.5 c |
0.0 a -14.1 b 76.1 c |
0.0 a -9.2 b 83.3 c |
0.0 a -7.4 b 83.8 c |
0.0 a -9.1 b 78.0 c |
0.0 a -8.3 b 83.4 c |
0.0 a -8.0 b 86.6 c |
0.0 a -14.4 b 74.2 c |
0.0 a -11.1 b 81.2 c |
0.0 a -11.1 b 79.0 c |
0.0 a -8.3 b 84.5 c |
0.0 a -8.2 b |
0.0 a -10.8 b 79.0 c |
0.0 a -8.3 b 84.5 c |
|||
M06-2X | 0.0 a 35.4 b 89.5 c |
0.0 a 5.2 b 127.3 c |
0.0 a 5.2 b 127.3 c |
0.0 a -2.5 b 112.2 c |
0.0 a -1.4 b 78.5 c |
0.0 a -2.3 b 77.3 c |
0.0 a -2.3 b 80.8 c |
0.0 a 2.2 b 88.0 c |
0.0 a 1.3 b 85.8 c |
0.0 a 0.0 b 80.4 c |
0.0 a 0.3 b 85.4 c |
0.0 a 1.3 b 88.8 c |
0.0 a -3.3 b 78.8 c |
0.0 a 0.3 b 86.3 c |
0.0 a -3.1 b 80.3 c |
0.0 a 0.4 b 86.9 c |
0.0 a -2.7 b 80.2 c |
0.0 a 0.5 b 86.9 c |
||||
PBEPBE | 0.0 a 8.8 b 77.9 c |
0.0 a -9.2 b 114.6 c |
0.0 a -9.2 b 114.6 c |
0.0 a -16.5 b 101.5 c |
0.0 a -16.8 b 73.8 c |
0.0 a -17.4 b 72.8 c |
0.0 a -16.8 b 76.9 c |
0.0 a -12.0 b 83.9 c |
0.0 a -13.1 b 81.4 c |
0.0 a -15.3 b 75.3 c |
0.0 a -13.9 b 81.6 c |
0.0 a -13.8 b 84.0 c |
0.0 a -17.2 b 74.6 c |
0.0 a -13.7 b 82.1 c |
0.0 a -16.6 b 76.5 c |
0.0 a -13.8 b 82.5 c |
0.0 a -13.7 b |
0.0 a -16.2 b 76.5 c |
0.0 a -13.8 b 82.5 c |
|||
PBEPBEultrafine | 0.0 a -9.2 b 114.6 c |
0.0 a -16.8 b 73.8 c |
0.0 a -17.4 b 72.8 c |
0.0 a -16.8 b 76.9 c |
0.0 a -12.0 b 83.9 c |
0.0 a -15.3 b 75.3 c |
0.0 a -13.9 b 81.6 c |
0.0 a -13.8 b 84.0 c |
0.0 a -17.2 b 74.6 c |
0.0 a -13.7 b 82.1 c |
0.0 a -16.6 b 76.5 c |
0.0 a -13.8 b 82.5 c |
0.0 a -16.2 b 76.5 c |
0.0 a -13.8 b 82.5 c |
||||||||
PBE1PBE | 0.0 a 22.5 b 83.0 c |
0.0 a -3.6 b 119.4 c |
0.0 a -3.6 b 119.4 c |
0.0 a -11.0 b 105.6 c |
0.0 a -10.7 b 73.5 c |
0.0 a -10.6 b 73.5 c |
0.0 a -11.3 b 76.1 c |
0.0 a -6.4 b 83.2 c |
0.0 a -7.6 b 80.8 c |
0.0 a -9.2 b 74.8 c |
0.0 a -8.5 b 80.4 c |
0.0 a -8.1 b 83.6 c |
0.0 a -11.6 b 74.3 c |
0.0 a -8.4 b 81.0 c |
0.0 a -11.3 b 76.1 c |
0.0 a -8.5 b 81.4 c |
0.0 a -11.0 b 76.1 c |
0.0 a -8.4 b 81.4 c |
||||
HSEh1PBE | 0.0 a 22.2 b 83.9 c |
0.0 a -4.0 b 120.9 c |
0.0 a -4.0 b 120.9 c |
0.0 a -11.3 b 106.7 c |
0.0 a -10.8 b 74.7 c |
0.0 a -11.6 b 73.6 c |
0.0 a -11.5 b 77.2 c |
0.0 a -6.6 b 84.6 c |
0.0 a -7.7 b 82.2 c |
0.0 a -9.5 b 76.1 c |
0.0 a -8.7 b 81.8 c |
0.0 a -8.3 b 85.1 c |
0.0 a -11.8 b 75.5 c |
0.0 a -8.5 b 82.5 c |
0.0 a -11.5 b 77.3 c |
0.0 a -8.6 b 82.9 c |
0.0 a -11.2 b 77.2 c |
0.0 a -8.6 b 82.9 c |
||||
TPSSh | 0.0 a 17.1 b 83.0 c |
0.0 a -6.7 b 119.1 c |
0.0 a -6.7 b 119.1 c |
0.0 a -13.5 b 104.9 c |
0.0 a -13.4 b 74.4 c |
0.0 a -14.1 b 73.3 c |
0.0 a -13.9 b 76.9 c |
0.0 a -9.3 b 84.2 c |
0.0 a -10.3 b 81.7 c |
0.0 a -11.4 b 76.6 c |
0.0 a -10.9 b 81.8 c |
0.0 a -10.7 b 84.9 c |
0.0 a -14.1 b 75.0 c |
0.0 a -10.9 b 82.6 c |
0.0 a -10.5 b 82.6 c |
0.0 a -13.7 b 76.9 c |
0.0 a -10.9 b 83.1 c |
0.0 a -10.7 b 82.6 c |
0.0 a -13.4 b 76.9 c |
0.0 a -10.9 b 83.1 c |
||
wB97X-D | 0.0 a 27.8 b 91.5 c |
0.0 a 0.0 b 126.9 c |
0.0 a 0.0 b 126.9 c |
0.0 a -7.2 b 112.3 c |
0.0 a -7.4 b 83.1 c |
0.0 a -8.1 b 82.1 c |
0.0 a -8.0 b 85.9 c |
0.0 a -2.7 b 93.1 c |
0.0 a -3.6 b 90.8 c |
0.0 a -5.9 b 84.6 c |
0.0 a -4.7 b 90.2 c |
0.0 a -4.3 b 92.9 c |
0.0 a -7.7 b 84.2 c |
0.0 a -4.6 b 90.6 c |
0.0 a -4.2 b 90.6 c |
0.0 a -7.6 b 85.9 c |
0.0 a -4.6 b 91.0 c |
0.0 a -7.3 b 85.8 c |
0.0 a -4.6 b 90.9 c |
|||
B97D3 | 0.0 a 10.2 b 87.6 c |
0.0 a -9.8 b 126.1 c |
0.0 a -9.8 b 126.1 c |
0.0 a -16.8 b 111.9 c |
0.0 a -16.6 b 82.6 c |
0.0 a -17.2 b 81.5 c |
0.0 a -16.8 b 85.6 c |
0.0 a -12.2 b 93.0 c |
0.0 a -13.2 b 90.3 c |
0.0 a -14.9 b 85.0 c |
0.0 a -13.9 b 90.7 c |
0.0 a -13.8 b 93.7 c |
0.0 a -17.0 b 83.4 c |
0.0 a -13.9 b 91.4 c |
0.0 a -13.6 b 91.3 c |
0.0 a -16.5 b 85.5 c |
0.0 a -14.0 b 91.9 c |
0.0 a -16.0 b 85.5 c |
0.0 a -13.9 b 91.9 c |
|||
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-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 104.4 b 168.6 c |
0.0 a 37.1 b 171.9 c |
0.0 a 37.1 b 171.9 c |
0.0 a 31.6 b 156.0 c |
0.0 a 22.0 b 100.4 c |
0.0 a 20.1 b 97.1 c |
NC NC |
0.0 a 24.3 b 106.7 c |
0.0 a 22.6 b 101.7 c |
0.0 a 21.5 b 99.7 c |
0.0 a 18.5 b 101.2 c |
0.0 a 22.4 b 105.8 c |
0.0 a 18.4 b 100.4 c |
0.0 a 18.9 b 101.9 c |
0.0 a 18.8 b 101.5 c |
0.0 a 16.5 b 102.4 c |
0.0 a 17.8 b 102.1 c |
0.0 a 18.4 b |
0.0 a 18.9 b |
0.0 a 17.0 b 102.8 c |
0.0 a 17.8 b 102.1 c |
MP2=FULL | 0.0 a 104.4 b 168.4 c |
0.0 a 37.0 b 171.8 c |
0.0 a 37.0 b 171.8 c |
NC NC |
0.0 a 21.8 b 100.3 c |
0.0 a 20.1 b 97.2 c |
0.0 a 16.8 b 98.6 c |
0.0 a 24.2 b 106.1 c |
0.0 a 22.6 b 101.1 c |
0.0 a 22.7 b 99.4 c |
0.0 a 18.7 b 100.5 c |
0.0 a 22.2 b 105.3 c |
0.0 a 18.4 b 100.6 c |
0.0 a 18.0 b 99.9 c |
0.0 a 18.8 b 101.9 c |
0.0 a 16.6 b 101.9 c |
0.0 a 16.2 b 100.3 c |
0.0 a 18.2 b 101.1 c |
0.0 a 17.2 b 102.4 c |
0.0 a 16.4 b 100.6 c |
||
MP3 | 0.0 a 4.2 b 92.1 c |
0.0 a 2.3 b 72.5 c |
0.0 a 95.7 c |
0.0 a 98.1 c |
0.0 a 92.5 c |
0.0 a 96.6 c |
0.0 a 95.6 c |
|||||||||||||||
MP3=FULL | 0.0 a 154.1 c |
0.0 a 154.1 c |
0.0 a 136.3 c |
0.0 a 4.1 b 92.3 c |
0.0 a 89.0 c |
0.0 a 0.3 b 91.3 c |
0.0 a 98.8 c |
0.0 a 93.8 c |
0.0 a 93.7 c |
0.0 a 95.2 c |
0.0 a 97.9 c |
0.0 a 92.7 c |
0.0 a 94.8 c |
0.0 a 94.8 c |
0.0 a 95.2 c |
0.0 a 95.3 c |
||||||
MP4 | 0.0 a 162.8 c |
0.0 a 10.3 b 101.3 c |
0.0 a 102.4 c |
0.0 a 102.3 c |
0.0 a 100.6 c |
0.0 a 103.3 c |
0.0 a 103.2 c |
0.0 a 101.7 c |
||||||||||||||
MP4=FULL | 0.0 a 162.7 c |
0.0 a 101.4 c |
0.0 a 101.9 c |
0.0 a 101.9 c |
0.0 a 100.8 c |
0.0 a 101.4 c |
0.0 a 100.9 c |
0.0 a 101.5 c |
0.0 a 101.5 c |
|||||||||||||
B2PLYP | 0.0 a 52.3 b 122.9 c |
0.0 a 11.4 b 150.0 c |
0.0 a 11.4 b 150.0 c |
0.0 a 4.2 b 135.1 c |
0.0 a 1.7 b 97.5 c |
0.0 a 0.7 b 95.8 c |
0.0 a -0.5 b 99.0 c |
0.0 a 5.7 b 106.9 c |
NC NC |
0.0 a 2.5 b 98.8 c |
0.0 a 2.0 b 103.4 c |
0.0 a 3.5 b 106.4 c |
0.0 a 0.2 b 98.4 c |
0.0 a 2.2 b 104.0 c |
0.0 a -0.7 b 100.0 c |
0.0 a 1.8 b 104.4 c |
0.0 a -0.2 b 100.1 c |
0.0 a 1.7 b 104.4 c |
||||
B2PLYP=FULL | 0.0 a 52.3 b 122.9 c |
0.0 a 11.4 b 150.0 c |
0.0 a 11.4 b 150.0 c |
0.0 a 4.2 b 135.1 c |
0.0 a 1.7 b 97.5 c |
0.0 a 0.7 b 95.9 c |
0.0 a -0.5 b 99.1 c |
0.0 a 5.7 b 106.8 c |
0.0 a 4.5 b 103.6 c |
0.0 a 2.9 b 98.8 c |
0.0 a 2.0 b 103.3 c |
0.0 a 3.5 b 106.3 c |
0.0 a 0.2 b 98.4 c |
0.0 a 2.0 b 103.5 c |
0.0 a -0.6 b 99.9 c |
0.0 a 1.3 b 103.9 c |
0.0 a -0.2 b 100.0 c |
0.0 a 1.4 b 104.0 c |
||||
B2PLYP=FULLultrafine | 0.0 a 52.3 b 122.9 c |
0.0 a 11.4 b 150.0 c |
0.0 a 11.4 b 150.0 c |
0.0 a 4.2 b 135.1 c |
NC NC |
0.0 a 0.7 b 95.9 c |
0.0 a -0.5 b 99.1 c |
0.0 a 5.7 b 106.8 c |
0.0 a 4.5 b 103.6 c |
0.0 a 2.9 b 98.8 c |
0.0 a 2.0 b 103.3 c |
0.0 a 3.5 b 106.3 c |
0.0 a 0.2 b 98.4 c |
0.0 a 2.0 b 103.5 c |
0.0 a -0.6 b 99.9 c |
0.0 a 1.3 b 103.9 c |
0.0 a -0.2 b 100.0 c |
0.0 a 1.4 b 104.0 c |
||||
Configuration interaction | CID | 0.0 a 16.2 b 159.2 c |
0.0 a 16.2 b 159.2 c |
0.0 a 8.5 b 141.8 c |
0.0 a 6.7 b 95.9 c |
0.0 a 9.8 b 103.4 c |
0.0 a 6.6 b 98.6 c |
0.0 a 3.4 b 96.2 c |
0.0 a 6.3 b 99.6 c |
0.0 a 3.0 b 98.1 c |
||||||||||||
CISD | 0.0 a 15.7 b 160.0 c |
0.0 a 15.7 b 160.0 c |
0.0 a 7.9 b 143.0 c |
0.0 a 6.5 b 97.2 c |
0.0 a 9.7 b 104.5 c |
0.0 a 6.5 b 99.4 c |
0.0 a 3.3 b 97.2 c |
0.0 a 6.3 b 100.4 c |
0.0 a 3.0 b 98.7 c |
|||||||||||||
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-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 14.9 b 162.4 c |
0.0 a 14.9 b 162.4 c |
0.0 a 7.7 b 146.1 c |
0.0 a 5.4 b 99.5 c |
0.0 a 4.1 b 96.4 c |
0.0 a 2.3 b 98.4 c |
0.0 a 8.8 b 105.9 c |
0.0 a 8.0 b 101.4 c |
0.0 a 6.5 b 99.2 c |
0.0 a 5.4 b 100.9 c |
0.0 a 8.6 b 105.8 c |
0.0 a 2.6 b 99.0 c |
0.0 a 5.3 b 102.0 c |
0.0 a 1.8 b 100.0 c |
0.0 a 4.8 b 101.9 c |
0.0 a 2.3 b 100.5 c |
|||||
QCISD(T) | 0.0 a 4.1 b 98.1 c |
0.0 a 7.9 b 104.3 c |
0.0 a 3.9 b |
NC NC |
0.0 a 1.4 b 97.7 c |
0.0 a 3.9 b 100.1 c |
0.0 a 0.5 b |
0.0 a 3.2 b 100.1 c |
0.0 a 1.0 b 99.2 c |
|||||||||||||
QCISD(T)=FULL | 0.0 a 4.0 b 98.2 c |
0.0 a 0.9 b 97.1 c |
0.0 a 4.1 b |
0.0 a 1.4 b 97.9 c |
0.0 a 3.1 b 98.3 c |
NC NC |
0.0 a 0.5 b |
0.0 a 1.7 b 98.5 c |
0.0 a 1.1 b 98.9 c |
0.0 a 1.8 b 97.1 c |
||||||||||||
Coupled Cluster | CCD | 0.0 a 16.0 b 160.9 c |
0.0 a 16.0 b 160.9 c |
0.0 a 8.9 b 143.9 c |
0.0 a 6.1 b 96.7 c |
0.0 a 4.6 b 93.3 c |
0.0 a 2.6 b 95.4 c |
0.0 a 9.2 b 103.3 c |
0.0 a 8.3 b 98.7 c |
0.0 a 7.0 b 97.2 c |
0.0 a 5.8 b 98.9 c |
0.0 a 8.3 b 102.6 c |
0.0 a 3.0 b 96.6 c |
0.0 a 5.6 b 100.0 c |
0.0 a 2.0 b 98.7 c |
0.0 a 2.4 b 99.1 c |
||||||
CCSD | 0.0 a 5.1 b 98.4 c |
0.0 a 3.7 b 95.2 c |
0.0 a 1.9 b 97.3 c |
0.0 a 8.5 b 104.9 c |
0.0 a 7.5 b 100.4 c |
0.0 a 6.1 b 98.3 c |
0.0 a 5.1 b 100.0 c |
0.0 a 8.1 b 104.7 c |
0.0 a 2.2 b 98.0 c |
0.0 a 4.9 b 101.2 c |
0.0 a 1.4 b 99.4 c |
0.0 a 4.4 b 101.1 c |
0.0 a 1.9 b 99.8 c |
|||||||||
CCSD=FULL | 0.0 a 5.1 b 98.5 c |
0.0 a 7.7 b 98.2 c |
0.0 a 5.4 b 99.6 c |
0.0 a 8.1 b 104.5 c |
0.0 a 2.2 b 98.2 c |
NC NC |
0.0 a 1.6 b 99.0 c |
0.0 a 2.8 b 99.4 c |
0.0 a 2.1 b 99.6 c |
|||||||||||||
CCSD(T) | 0.0 a 3.9 b 97.6 c |
0.0 a 2.3 b 94.3 c |
0.0 a 0.6 b 96.4 c |
0.0 a 7.6 b 103.8 c |
0.0 a 6.3 b 98.9 c |
0.0 a 4.9 b 97.2 c |
0.0 a 3.6 b 98.7 c |
NC NC |
0.0 a 1.1 b 97.2 c |
0.0 a 3.6 b 99.7 c |
0.0 a 3.9 b 99.4 c |
0.0 a 0.2 b 98.4 c |
0.0 a 3.0 b 99.8 c |
0.0 a 0.7 b 98.9 c |
0.0 a 2.8 b |
|||||||
CCSD(T)=FULL | 0.0 a 3.7 b 97.6 c |
0.0 a 3.9 b |
0.0 a 7.8 b 104.1 c |
0.0 a 1.1 b 97.5 c |
0.0 a 2.8 b 97.9 c |
0.0 a 4.1 b 100.1 c |
0.0 a 0.4 b 98.1 c |
0.0 a 1.4 b 98.1 c |
0.0 a 0.9 b 98.7 c |
0.0 a 1.5 b 97.7 c |
||||||||||||
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-pVDZ | 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 -1.6 b 126.3 c |
0.0 a -1.3 b 84.5 c |
0.0 a 9.8 b 152.4 c |
0.0 a 10.9 b 115.7 c |
0.0 a 8.8 b 158.4 c |
0.0 a 9.5 b 159.1 c |
0.0 a 6.1 b 114.8 c |
||
density functional | BLYP | 0.0 a -14.0 b 102.9 c |
||||||||
B1B95 | 0.0 a -11.6 b |
0.0 a -14.5 b |
0.0 a -7.7 b 79.8 c |
|||||||
B3LYP | 0.0 a -15.4 b 99.6 c |
0.0 a -16.7 b 71.1 c |
0.0 a -9.5 b 120.3 c |
0.0 a 96.0 c |
0.0 a -7.9 b 125.1 c |
0.0 a -7.8 b 125.1 c |
0.0 a -9.8 b 100.3 c |
|||
B3LYPultrafine | 0.0 a -9.8 b 100.3 c |
|||||||||
B3PW91 | 0.0 a -9.6 b 85.7 c |
|||||||||
mPW1PW91 | 0.0 a -8.7 b 83.7 c |
|||||||||
M06-2X | 0.0 a 0.3 b 85.6 c |
|||||||||
PBEPBE | 0.0 a -14.3 b 81.7 c |
|||||||||
PBEPBEultrafine | 0.0 a -14.3 b 81.7 c |
|||||||||
PBE1PBE | 0.0 a -8.8 b 80.7 c |
|||||||||
HSEh1PBE | 0.0 a -9.0 b 82.2 c |
|||||||||
TPSSh | 0.0 a -11.2 b 82.2 c |
|||||||||
wB97X-D | 0.0 a -10.7 b 90.0 c |
0.0 a -12.0 b 59.2 c |
0.0 a -3.6 b 114.2 c |
0.0 a -3.8 b 87.6 c |
0.0 a -2.6 b 117.3 c |
0.0 a -2.5 b 117.4 c |
0.0 a -5.1 b 90.5 c |
|||
B97D3 | 0.0 a -14.2 b 91.2 c |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 26.5 b 133.5 c |
0.0 a 17.7 b 80.9 c |
0.0 a 31.8 b 150.0 c |
0.0 a 22.6 b 101.0 c |
0.0 a 32.9 b 160.1 c |
0.0 a 33.3 b 160.7 c |
0.0 a 17.9 b 101.1 c |
||
MP2=FULL | 0.0 a 18.6 b 99.8 c |
|||||||||
MP3 | 0.0 a 95.9 c |
|||||||||
MP3=FULL | 0.0 a 94.8 c |
|||||||||
MP4 | 0.0 a 102.5 c |
|||||||||
MP4=FULL | 0.0 a 101.3 c |
|||||||||
B2PLYP | 0.0 a 1.6 b 103.6 c |
|||||||||
B2PLYP=FULL | 0.0 a 1.8 b 103.2 c |
|||||||||
B2PLYP=FULLultrafine | 0.0 a 1.8 b 103.2 c |
|||||||||
Configuration interaction | CID | 0.0 a 5.8 b 99.1 c |
||||||||
CISD | 0.0 a 5.8 b 99.9 c |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a 4.8 b 101.4 c |
||||||||
QCISD(T) | 0.0 a 3.2 b 99.4 c |
|||||||||
QCISD(T)=FULL | 0.0 a 4.0 b 98.3 c |
|||||||||
Coupled Cluster | CCD | NC NC |
||||||||
CCSD | 0.0 a 4.4 b 100.6 c |
|||||||||
CCSD=FULL | 0.0 a 5.2 b 99.5 c |
|||||||||
CCSD(T) | 0.0 a 3.0 b 99.0 c |
|||||||||
CCSD(T)=FULL | 0.0 a 3.7 b 97.9 c |