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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 | SNO | 56971198 | Nitrogen oxide sulfide | ![]() |
|
b | NSO | 166412619 | sulfinyl amidogen | ![]() |
composite | G2 | 0.0 a -18.2 b |
---|---|---|
G3 | 0.0 a -25.6 b |
|
G3B3 | 0.0 a 4.3 b |
|
G4 | 0.0 a -9.3 b |
|
CBS-Q | 0.0 a -19.8 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 395.7 b |
0.0 a 210.3 b |
0.0 a -134.6 b |
0.0 a 229.0 b |
0.0 a -19.5 b |
0.0 a -19.5 b |
0.0 a -21.3 b |
0.0 a -3.7 b |
0.0 a -3.7 b |
0.0 a -43.9 b |
0.0 a -60.6 b |
0.0 a -13.1 b |
0.0 a 10.1 b |
0.0 a -43.0 b |
0.0 a -56.0 b |
0.0 a -12.1 b |
0.0 a -46.9 b |
0.0 a -56.8 b |
0.0 a -62.2 b |
0.0 a 5.3 b |
0.0 a -60.4 b |
0.0 a -12.8 b |
0.0 a -46.9 b |
ROHF | 0.0 a 198.5 b |
0.0 a -51.7 b |
0.0 a 216.0 b |
0.0 a 13.6 b |
0.0 a 13.6 b |
0.0 a 8.5 b |
0.0 a 30.7 b |
0.0 a 30.7 b |
0.0 a -56.0 b |
0.0 a 27.1 b |
0.0 a 53.4 b |
0.0 a -28.3 b |
0.0 a -47.9 b |
0.0 a 24.3 b |
0.0 a -33.0 b |
0.0 a -48.8 b |
0.0 a -56.9 b |
0.0 a 44.4 b |
0.0 a -54.2 b |
0.0 a 22.8 b |
0.0 a -32.9 b |
|||
density functional | LSDA | 0.0 a 31.4 b |
0.0 a 117.8 b |
0.0 a 35.3 b |
||||||||||||||||||||
BLYP | 0.0 a 195.8 b |
0.0 a 184.4 b |
0.0 a 43.6 b |
0.0 a 196.4 b |
0.0 a 80.6 b |
0.0 a 80.6 b |
0.0 a 74.6 b |
0.0 a 85.7 b |
0.0 a 85.7 b |
0.0 a 49.3 b |
0.0 a 24.6 b |
0.0 a 84.7 b |
0.0 a 109.1 b |
0.0 a 49.7 b |
0.0 a 85.1 b |
0.0 a 45.8 b |
0.0 a 23.5 b |
0.0 a 102.8 b |
0.0 a 26.5 b |
0.0 a 84.5 b |
0.0 a 45.8 b |
|||
B1B95 | 0.0 a 169.2 b |
0.0 a 22.8 b |
0.0 a 22.8 b |
0.0 a 196.4 b |
0.0 a 74.5 b |
0.0 a 74.5 b |
0.0 a 69.7 b |
0.0 a 83.1 b |
0.0 a 83.1 b |
0.0 a 39.5 b |
0.0 a 16.4 b |
0.0 a 81.4 b |
0.0 a 105.3 b |
0.0 a 41.1 b |
0.0 a 81.2 b |
0.0 a 37.6 b |
0.0 a 14.3 b |
0.0 a 97.5 b |
0.0 a 16.7 b |
0.0 a 37.7 b |
||||
B3LYP | 0.0 a 162.5 b |
0.0 a 175.4 b |
0.0 a 34.1 b |
0.0 a 192.3 b |
0.0 a 76.4 b |
0.0 a 76.4 b |
0.0 a 70.2 b |
0.0 a 83.5 b |
0.0 a 83.5 b |
0.0 a 41.5 b |
0.0 a 16.4 b |
0.0 a 81.9 b |
0.0 a 107.5 b |
0.0 a 296.8 b |
0.0 a 26.2 b |
0.0 a 81.3 b |
0.0 a 38.3 b |
0.0 a 25.5 b |
0.0 a 15.6 b |
0.0 a 100.8 b |
0.0 a 18.6 b |
0.0 a 80.5 b |
0.0 a 38.3 b |
|
B3LYPultrafine | 0.0 a 175.4 b |
0.0 a 76.4 b |
0.0 a 76.4 b |
0.0 a 70.2 b |
0.0 a 83.5 b |
0.0 a 41.5 b |
0.0 a 16.4 b |
0.0 a 81.9 b |
0.0 a 107.5 b |
0.0 a 42.6 b |
0.0 a 81.3 b |
0.0 a 38.3 b |
0.0 a 15.6 b |
0.0 a 100.8 b |
0.0 a 18.6 b |
0.0 a 80.5 b |
0.0 a 38.3 b |
|||||||
B3PW91 | 0.0 a 170.5 b |
0.0 a 174.8 b |
0.0 a 26.9 b |
0.0 a 195.3 b |
0.0 a 76.6 b |
0.0 a 76.6 b |
0.0 a 72.0 b |
0.0 a 84.5 b |
0.0 a 84.5 b |
0.0 a 40.6 b |
0.0 a 18.4 b |
0.0 a 83.5 b |
0.0 a 106.2 b |
0.0 a 43.6 b |
0.0 a 82.4 b |
0.0 a 40.2 b |
0.0 a 16.4 b |
0.0 a 99.0 b |
0.0 a 19.5 b |
0.0 a 81.7 b |
0.0 a 40.4 b |
|||
mPW1PW91 | 0.0 a 157.1 b |
0.0 a 167.2 b |
0.0 a 22.1 b |
0.0 a 189.3 b |
0.0 a 74.1 b |
0.0 a 74.1 b |
0.0 a 69.4 b |
0.0 a 83.3 b |
0.0 a 83.3 b |
0.0 a 37.6 b |
0.0 a 15.6 b |
0.0 a 81.1 b |
0.0 a 103.9 b |
0.0 a 40.8 b |
0.0 a 79.4 b |
0.0 a 37.1 b |
0.0 a 13.6 b |
0.0 a 96.6 b |
0.0 a 16.6 b |
0.0 a 78.6 b |
0.0 a 37.1 b |
|||
M06-2X | 0.0 a 145.0 b |
0.0 a 157.8 b |
0.0 a 20.2 b |
0.0 a 183.4 b |
0.0 a 75.3 b |
0.0 a 75.3 b |
0.0 a 69.6 b |
0.0 a 81.6 b |
0.0 a 81.6 b |
0.0 a 37.0 b |
0.0 a 13.0 b |
0.0 a 78.0 b |
0.0 a 103.4 b |
0.0 a 35.2 b |
0.0 a 76.2 b |
0.0 a 31.1 b |
0.0 a 10.1 b |
0.0 a 96.0 b |
0.0 a 12.7 b |
0.0 a 75.3 b |
0.0 a 31.2 b |
|||
PBEPBE | 0.0 a 215.5 b |
0.0 a 189.4 b |
0.0 a 36.1 b |
0.0 a 206.6 b |
0.0 a 82.8 b |
0.0 a 82.8 b |
0.0 a 78.3 b |
0.0 a 89.4 b |
0.0 a 89.4 b |
0.0 a 50.3 b |
0.0 a 27.8 b |
0.0 a 88.0 b |
0.0 a 110.4 b |
0.0 a 52.0 b |
0.0 a 88.5 b |
0.0 a 48.9 b |
0.0 a 87.9 b |
0.0 a 48.9 b |
||||||
PBEPBEultrafine | 0.0 a 189.4 b |
0.0 a 82.8 b |
0.0 a 82.8 b |
0.0 a 78.3 b |
0.0 a 89.4 b |
0.0 a 50.3 b |
0.0 a 27.8 b |
0.0 a 88.0 b |
0.0 a 110.4 b |
0.0 a 52.0 b |
0.0 a 88.5 b |
0.0 a 48.9 b |
0.0 a 25.2 b |
0.0 a 103.3 b |
0.0 a 28.3 b |
0.0 a 87.9 b |
0.0 a 48.9 b |
|||||||
PBE1PBE | 0.0 a 164.0 b |
0.0 a 23.4 b |
0.0 a 23.4 b |
0.0 a 193.3 b |
0.0 a 76.2 b |
0.0 a 76.2 b |
0.0 a 71.4 b |
0.0 a 85.7 b |
0.0 a 85.7 b |
0.0 a 39.9 b |
0.0 a 17.7 b |
0.0 a 83.0 b |
0.0 a 106.3 b |
0.0 a 42.6 b |
0.0 a 81.7 b |
0.0 a 38.8 b |
0.0 a 15.5 b |
0.0 a 98.9 b |
0.0 a 18.4 b |
0.0 a 80.9 b |
0.0 a 38.9 b |
|||
HSEh1PBE | 0.0 a 162.5 b |
0.0 a 171.3 b |
0.0 a 24.4 b |
0.0 a 192.5 b |
0.0 a 76.5 b |
0.0 a 76.5 b |
0.0 a 71.7 b |
0.0 a 85.5 b |
0.0 a 85.5 b |
0.0 a 40.5 b |
0.0 a 17.9 b |
0.0 a 83.2 b |
0.0 a 106.9 b |
0.0 a 43.0 b |
0.0 a 82.2 b |
0.0 a 39.2 b |
0.0 a 15.9 b |
0.0 a 99.6 b |
0.0 a 18.8 b |
0.0 a 81.4 b |
0.0 a 39.3 b |
|||
TPSSh | 0.0 a 172.3 b |
0.0 a 167.1 b |
0.0 a 26.1 b |
0.0 a 187.9 b |
0.0 a 73.3 b |
0.0 a 73.3 b |
0.0 a 68.9 b |
0.0 a 80.9 b |
0.0 a 80.9 b |
0.0 a 39.4 b |
0.0 a 17.9 b |
0.0 a 79.1 b |
0.0 a 101.1 b |
0.0 a 41.5 b |
0.0 a 25.5 b |
0.0 a 77.8 b |
0.0 a 38.0 b |
0.0 a 25.0 b |
0.0 a 15.8 b |
0.0 a 93.9 b |
0.0 a 18.2 b |
0.0 a 77.1 b |
0.0 a 38.0 b |
|
wB97X-D | 0.0 a 151.5 b |
0.0 a 173.9 b |
0.0 a 23.3 b |
0.0 a 194.5 b |
0.0 a 71.0 b |
0.0 a 71.0 b |
0.0 a 65.5 b |
0.0 a 80.2 b |
0.0 a 80.2 b |
0.0 a 33.6 b |
0.0 a 9.7 b |
0.0 a 78.8 b |
0.0 a 102.9 b |
0.0 a 36.7 b |
0.0 a 20.7 b |
0.0 a 77.3 b |
0.0 a 32.8 b |
0.0 a 20.1 b |
0.0 a 8.4 b |
0.0 a 95.4 b |
0.0 a 11.6 b |
0.0 a 76.5 b |
0.0 a 33.0 b |
|
B97D3 | 0.0 a 192.5 b |
0.0 a 174.6 b |
0.0 a 30.6 b |
0.0 a 195.0 b |
0.0 a 81.0 b |
0.0 a 81.0 b |
0.0 a 76.1 b |
0.0 a 87.0 b |
0.0 a 87.0 b |
0.0 a 47.8 b |
0.0 a 25.2 b |
0.0 a 85.7 b |
0.0 a 107.7 b |
0.0 a 49.6 b |
0.0 a 34.2 b |
0.0 a 85.7 b |
0.0 a 46.0 b |
0.0 a 33.7 b |
0.0 a 22.9 b |
0.0 a 100.6 b |
0.0 a 25.9 b |
0.0 a 85.1 b |
0.0 a 46.0 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 27.5 b |
0.0 a 182.4 b |
0.0 a 116.1 b |
0.0 a 190.7 b |
0.0 a 130.5 b |
0.0 a 130.5 b |
0.0 a 124.7 b |
0.0 a 146.6 b |
0.0 a 146.6 b |
0.0 a 84.6 b |
0.0 a 150.0 b |
0.0 a 180.5 b |
0.0 a 93.4 b |
0.0 a 68.3 b |
0.0 a 148.7 b |
0.0 a 88.3 b |
0.0 a 67.3 b |
0.0 a 59.2 b |
0.0 a 170.9 b |
0.0 a 61.7 b |
0.0 a 88.5 b |
||
MP2=FULL | 0.0 a 27.2 b |
0.0 a 182.4 b |
0.0 a 115.9 b |
0.0 a 128.3 b |
0.0 a 128.3 b |
0.0 a 122.5 b |
0.0 a 147.1 b |
0.0 a 147.1 b |
0.0 a 79.2 b |
0.0 a 149.4 b |
0.0 a 179.2 b |
0.0 a 92.4 b |
0.0 a 66.9 b |
0.0 a 146.3 b |
0.0 a 88.3 b |
0.0 a 171.6 b |
0.0 a 63.3 b |
0.0 a 145.7 b |
0.0 a 88.5 b |
|||||
ROMP2 | 0.0 a 245.4 b |
0.0 a 39.3 b |
0.0 a 39.3 b |
0.0 a 194.3 b |
0.0 a 77.0 b |
0.0 a 77.0 b |
0.0 a 70.5 b |
0.0 a 95.5 b |
0.0 a 95.5 b |
0.0 a 31.7 b |
0.0 a 90.9 b |
0.0 a 121.0 b |
0.0 a 53.4 b |
0.0 a 87.2 b |
0.0 a 30.2 b |
0.0 a 114.3 b |
0.0 a 32.0 b |
0.0 a 86.7 b |
0.0 a 46.2 b |
|||||
MP3 | 0.0 a 74.9 b |
0.0 a 68.5 b |
0.0 a 22.1 b |
0.0 a 91.5 b |
0.0 a 122.3 b |
0.0 a 48.7 b |
0.0 a 20.8 b |
0.0 a 114.6 b |
0.0 a 22.8 b |
0.0 a 90.9 b |
0.0 a 43.8 b |
|||||||||||||
MP3=FULL | 0.0 a 193.8 b |
0.0 a 45.2 b |
0.0 a 199.9 b |
0.0 a 72.9 b |
0.0 a 72.9 b |
0.0 a 66.5 b |
0.0 a 94.4 b |
0.0 a 94.4 b |
0.0 a 39.6 b |
0.0 a 22.7 b |
0.0 a 90.7 b |
0.0 a 121.2 b |
0.0 a 49.0 b |
0.0 a 89.2 b |
0.0 a 20.9 b |
0.0 a 114.2 b |
0.0 a 22.5 b |
0.0 a 89.1 b |
0.0 a 46.4 b |
|||||
MP4 | 0.0 a 149.5 b |
0.0 a 118.7 b |
0.0 a 137.1 b |
0.0 a 140.2 b |
0.0 a 164.8 b |
0.0 a 87.8 b |
0.0 a 133.3 b |
0.0 a 57.3 b |
0.0 a 156.2 b |
0.0 a 59.5 b |
0.0 a 131.9 b |
|||||||||||||
MP4=FULL | 0.0 a 149.7 b |
0.0 a 116.1 b |
0.0 a 137.3 b |
0.0 a 163.3 b |
0.0 a 86.9 b |
0.0 a 129.9 b |
0.0 a 56.0 b |
0.0 a 155.8 b |
0.0 a 59.3 b |
0.0 a 129.5 b |
||||||||||||||
B2PLYP | 0.0 a 145.7 b |
0.0 a 188.9 b |
0.0 a 32.5 b |
0.0 a 204.5 b |
0.0 a 74.9 b |
0.0 a 74.9 b |
0.0 a 68.6 b |
0.0 a 85.7 b |
0.0 a 85.7 b |
0.0 a 37.9 b |
0.0 a 13.8 b |
0.0 a 84.9 b |
0.0 a 112.8 b |
0.0 a 40.6 b |
0.0 a 84.3 b |
0.0 a 35.6 b |
0.0 a 12.6 b |
0.0 a 104.6 b |
0.0 a 15.3 b |
0.0 a 83.3 b |
0.0 a 35.7 b |
|||
B2PLYP=FULL | 0.0 a 189.0 b |
0.0 a 32.4 b |
0.0 a 204.6 b |
0.0 a 74.3 b |
0.0 a 74.3 b |
0.0 a 68.1 b |
0.0 a 86.0 b |
0.0 a 86.0 b |
0.0 a 36.7 b |
0.0 a 14.8 b |
0.0 a 84.8 b |
0.0 a 112.5 b |
0.0 a 41.0 b |
0.0 a 83.7 b |
0.0 a 36.5 b |
0.0 a 13.4 b |
0.0 a 104.8 b |
0.0 a 16.1 b |
0.0 a 82.8 b |
0.0 a 36.6 b |
||||
B2PLYP=FULLultrafine | 0.0 a 189.0 b |
0.0 a 32.4 b |
0.0 a 204.6 b |
0.0 a 74.3 b |
0.0 a 74.3 b |
0.0 a 68.1 b |
0.0 a 86.0 b |
0.0 a 86.0 b |
0.0 a 36.7 b |
0.0 a 14.8 b |
0.0 a 84.8 b |
0.0 a 112.5 b |
0.0 a 41.0 b |
0.0 a 83.7 b |
0.0 a 36.5 b |
0.0 a 13.4 b |
0.0 a 104.8 b |
0.0 a 16.1 b |
0.0 a 82.8 b |
0.0 a 36.6 b |
||||
Configuration interaction | CID | 0.0 a 199.8 b |
0.0 a 16.1 b |
0.0 a 208.7 b |
0.0 a 52.1 b |
0.0 a 70.5 b |
0.0 a -3.6 b |
0.0 a 94.8 b |
0.0 a 21.0 b |
0.0 a -5.5 b |
0.0 a 87.7 b |
0.0 a -3.7 b |
0.0 a 62.9 b |
0.0 a 15.8 b |
||||||||||
CISD | 0.0 a 192.5 b |
0.0 a 9.0 b |
0.0 a 201.9 b |
0.0 a 47.9 b |
0.0 a 67.3 b |
0.0 a -6.1 b |
0.0 a 90.6 b |
0.0 a 18.0 b |
0.0 a -8.2 b |
0.0 a 83.5 b |
0.0 a -6.2 b |
0.0 a 58.1 b |
0.0 a -6.5 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 6.0 b |
0.0 a 40.2 b |
0.0 a 40.2 b |
0.0 a 34.0 b |
0.0 a 60.5 b |
0.0 a 60.5 b |
0.0 a 11.9 b |
0.0 a -8.0 b |
0.0 a 58.2 b |
0.0 a 86.1 b |
0.0 a 16.1 b |
0.0 a 53.0 b |
0.0 a 10.0 b |
0.0 a -9.6 b |
0.0 a 78.4 b |
0.0 a -7.5 b |
0.0 a 52.4 b |
0.0 a 10.1 b |
|||||
QCISD(T) | 0.0 a 50.7 b |
0.0 a 70.1 b |
0.0 a 68.3 b |
0.0 a 94.7 b |
0.0 a 26.8 b |
0.0 a 63.2 b |
0.0 a 20.8 b |
0.0 a 2.2 b |
0.0 a 87.2 b |
0.0 a 4.0 b |
0.0 a 62.6 b |
|||||||||||||
QCISD(T)=FULL | 0.0 a 48.6 b |
0.0 a 43.1 b |
0.0 a 85.3 b |
0.0 a 61.0 b |
0.0 a 23.8 b |
0.0 a 86.9 b |
0.0 a 60.6 b |
|||||||||||||||||
Coupled Cluster | CCD | 0.0 a 186.7 b |
0.0 a 46.9 b |
0.0 a 190.9 b |
0.0 a 74.1 b |
0.0 a 74.1 b |
0.0 a 67.5 b |
0.0 a 92.7 b |
0.0 a 92.7 b |
0.0 a 42.4 b |
0.0 a 19.1 b |
0.0 a 90.2 b |
0.0 a 120.5 b |
0.0 a 46.1 b |
0.0 a 88.6 b |
0.0 a 40.7 b |
0.0 a 18.1 b |
0.0 a 112.9 b |
0.0 a 20.0 b |
0.0 a 88.1 b |
0.0 a 40.8 b |
|||
CCSD | 0.0 a 40.2 b |
0.0 a 34.2 b |
0.0 a 60.5 b |
0.0 a 60.5 b |
0.0 a 13.2 b |
0.0 a -6.9 b |
0.0 a 57.5 b |
0.0 a 86.3 b |
0.0 a 16.6 b |
0.0 a -3.3 b |
0.0 a 53.2 b |
0.0 a 10.6 b |
0.0 a -8.6 b |
0.0 a 78.9 b |
0.0 a -6.6 b |
0.0 a 52.7 b |
0.0 a 10.6 b |
|||||||
CCSD=FULL | 0.0 a 38.2 b |
0.0 a 8.6 b |
0.0 a -5.2 b |
0.0 a 56.9 b |
0.0 a 85.2 b |
0.0 a 17.9 b |
0.0 a -3.7 b |
0.0 a 51.2 b |
0.0 a 14.1 b |
0.0 a -7.1 b |
0.0 a 79.1 b |
0.0 a -5.6 b |
0.0 a 51.0 b |
0.0 a 14.5 b |
||||||||||
CCSD(T) | 0.0 a 52.8 b |
0.0 a 52.8 b |
0.0 a 47.3 b |
0.0 a 72.8 b |
0.0 a 72.8 b |
0.0 a 15.8 b |
0.0 a 6.7 b |
0.0 a 70.2 b |
0.0 a 97.0 b |
0.0 a 19.8 b |
0.0 a 9.5 b |
0.0 a 65.1 b |
0.0 a 23.4 b |
0.0 a 7.7 b |
0.0 a 4.5 b |
0.0 a 89.6 b |
0.0 a 6.4 b |
0.0 a 64.5 b |
0.0 a 23.5 b |
|||||
CCSD(T)=FULL | 0.0 a 50.6 b |
0.0 a 7.8 b |
0.0 a 69.5 b |
0.0 a 95.6 b |
0.0 a 30.2 b |
0.0 a 9.1 b |
0.0 a 62.9 b |
0.0 a 5.8 b |
0.0 a 89.6 b |
0.0 a 62.6 b |
0.0 a 26.5 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | 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 221.7 b |
0.0 a -55.7 b |
0.0 a 216.5 b |
0.0 a -54.5 b |
0.0 a 233.2 b |
0.0 a 225.3 b |
0.0 a -62.2 b |
||
ROHF | 0.0 a -57.1 b |
|||||||||
density functional | BLYP | 0.0 a 25.0 b |
||||||||
B1B95 | 0.0 a 15.5 b |
|||||||||
B3LYP | 0.0 a 170.6 b |
0.0 a 57.1 b |
0.0 a 167.1 b |
0.0 a 55.2 b |
0.0 a 200.5 b |
0.0 a 196.9 b |
0.0 a 16.9 b |
|||
B3LYPultrafine | 0.0 a 16.9 b |
|||||||||
B3PW91 | 0.0 a 18.0 b |
|||||||||
mPW1PW91 | 0.0 a 15.0 b |
|||||||||
M06-2X | 0.0 a 13.3 b |
|||||||||
PBEPBE | 0.0 a 27.0 b |
|||||||||
PBEPBEultrafine | 0.0 a 27.0 b |
|||||||||
PBE1PBE | 0.0 a 16.9 b |
|||||||||
HSEh1PBE | 0.0 a 17.2 b |
|||||||||
TPSSh | 0.0 a 16.9 b |
|||||||||
wB97X-D | 0.0 a 180.3 b |
0.0 a 56.0 b |
0.0 a 176.5 b |
0.0 a 54.4 b |
0.0 a 202.5 b |
0.0 a 202.4 b |
0.0 a 9.7 b |
|||
B97D3 | 0.0 a 24.5 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 188.9 b |
0.0 a 137.4 b |
0.0 a 181.4 b |
0.0 a 132.6 b |
0.0 a 193.5 b |
0.0 a 186.5 b |
0.0 a 60.8 b |
||
ROMP2 | 0.0 a 29.9 b |
|||||||||
MP3 | 0.0 a 20.3 b |
|||||||||
MP3=FULL | 0.0 a 19.2 b |
|||||||||
MP4=FULL | 0.0 a 55.1 b |
|||||||||
B2PLYP | 0.0 a 13.4 b |
|||||||||
B2PLYP=FULL | 0.0 a 13.8 b |
|||||||||
B2PLYP=FULLultrafine | 0.0 a 13.8 b |
|||||||||
Configuration interaction | CID | 0.0 a -5.8 b |
||||||||
CISD | 0.0 a -8.6 b |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a -10.3 b |
||||||||
QCISD(T) | 0.0 a 1.5 b |
|||||||||
QCISD(T)=FULL | 0.0 a 0.6 b |
|||||||||
Coupled Cluster | CCD | 0.0 a 17.5 b |
||||||||
CCSD | 0.0 a -9.2 b |
|||||||||
CCSD(T) | 0.0 a 4.0 b |
|||||||||
CCSD(T)=FULL | 0.0 a 3.3 b |