Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH3CHO | 75070 | Acetaldehyde | 0.0 | |
b | C2H4O | 75218 | Ethylene oxide | 120.1 | |
c | CH2CHOH | 557755 | ethenol |
composite | G3B3 | 0.0 a 120.5 b |
---|---|---|
CBS-Q | 0.0 a 120.9 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 51.0 b 77.0 c |
0.0 a 147.4 b 37.6 c |
0.0 a 147.4 b 37.6 c |
0.0 a 158.7 b 42.0 c |
0.0 a 133.8 b 74.1 c |
0.0 a 133.6 b 60.5 c |
0.0 a 135.1 b 55.1 c |
0.0 a 140.2 b 73.5 c |
0.0 a 138.4 b 56.3 c |
0.0 a 132.9 b 60.8 c |
0.0 a 134.3 b 54.8 c |
0.0 a 137.8 b 54.9 c |
0.0 a 140.2 b 58.7 c |
0.0 a 134.2 b 53.5 c |
0.0 a 134.7 b 53.4 c |
0.0 a 136.8 b 54.2 c |
0.0 a 133.3 b 52.7 c |
0.0 a 134.2 b |
0.0 a 134.2 b 53.5 c |
0.0 a 136.8 b |
0.0 a 133.3 b 52.6 c |
density functional | LSDA | 0.0 a 43.2 c |
0.0 a 43.2 c |
0.0 a 41.3 c |
0.0 a 37.2 c |
0.0 a 35.2 c |
0.0 a 37.7 c |
0.0 a 36.5 c |
0.0 a 30.4 c |
0.0 a 30.4 c |
||||||||||||
BLYP | 0.0 a 60.9 b 67.9 c |
0.0 a 138.2 b 56.2 c |
0.0 a 138.2 b 56.2 c |
0.0 a 139.9 b 57.0 c |
0.0 a 122.0 b 67.3 c |
0.0 a 121.9 b 56.0 c |
0.0 a 123.8 b 50.3 c |
0.0 a 131.9 b 65.0 c |
0.0 a 130.3 b 49.5 c |
0.0 a 120.1 b 52.4 c |
0.0 a 123.7 b |
0.0 a 129.9 b |
0.0 a 126.6 b 50.7 c |
0.0 a 125.2 b 45.3 c |
0.0 a 121.0 b |
0.0 a 122.7 b |
0.0 a 125.2 b 45.3 c |
0.0 a 120.8 b |
0.0 a 122.7 b |
|||
B1B95 | 0.0 a 46.3 b 68.9 c |
0.0 a 126.0 b 42.2 c |
0.0 a 126.0 b 42.2 c |
0.0 a 129.8 b 42.2 c |
0.0 a 102.8 b 57.8 c |
0.0 a 102.8 b 31.3 c |
0.0 a 104.2 b 40.6 c |
0.0 a 110.9 b 56.8 c |
0.0 a 109.5 b 40.1 c |
0.0 a 100.2 b |
0.0 a 102.5 b |
0.0 a 109.9 b |
0.0 a 107.7 b 42.8 c |
0.0 a 103.1 b 36.0 c |
0.0 a 103.3 b |
0.0 a 101.5 b |
0.0 a 103.1 b 36.0 c |
0.0 a 103.1 b |
0.0 a 101.5 b |
|||
B3LYP | 0.0 a 56.0 b 69.9 c |
0.0 a 138.4 b 51.9 c |
0.0 a 138.4 b 51.9 c |
0.0 a 141.3 b 53.0 c |
0.0 a 119.9 b 66.6 c |
0.0 a 119.8 b 54.7 c |
0.0 a 121.6 b 49.3 c |
0.0 a 129.1 b 64.7 c |
0.0 a 127.5 b 48.4 c |
0.0 a 118.3 b 51.6 c |
0.0 a 121.4 b |
0.0 a 127.3 b 47.2 c |
0.0 a 124.7 b 50.1 c |
0.0 a 122.4 b 44.4 c |
0.0 a 122.3 b |
0.0 a 120.1 b 43.1 c |
0.0 a 120.5 b 42.7 c |
0.0 a 121.2 b |
0.0 a 122.5 b 44.4 c |
0.0 a 119.9 b |
0.0 a 120.5 b |
|
B3LYPultrafine | 0.0 a 138.4 b |
0.0 a 119.9 b 66.5 c |
0.0 a 119.8 b |
0.0 a 121.6 b 49.2 c |
0.0 a 129.1 b |
0.0 a 118.3 b |
0.0 a 121.4 b |
0.0 a 127.3 b |
0.0 a 124.7 b |
0.0 a 122.4 b 44.4 c |
0.0 a 120.1 b |
0.0 a 120.5 b 42.6 c |
0.0 a 119.9 b |
0.0 a 120.5 b |
||||||||
B3PW91 | 0.0 a 52.1 b 72.4 c |
0.0 a 131.5 b 49.9 c |
0.0 a 131.5 b 49.9 c |
0.0 a 134.2 b 51.9 c |
0.0 a 109.7 b 65.1 c |
0.0 a 109.6 b 52.9 c |
0.0 a 110.7 b 48.5 c |
0.0 a 117.6 b 64.5 c |
0.0 a 116.2 b 47.7 c |
0.0 a 107.6 b 50.2 c |
0.0 a 109.6 b |
0.0 a 116.1 b |
0.0 a 114.0 b 49.8 c |
0.0 a 110.3 b 43.7 c |
0.0 a 109.6 b |
0.0 a 108.7 b |
0.0 a 110.3 b 43.7 c |
0.0 a 109.4 b |
0.0 a 108.8 b |
|||
mPW1PW91 | 0.0 a 49.6 b 72.5 c |
0.0 a 129.8 b 48.6 c |
0.0 a 129.8 b 48.6 c |
0.0 a 133.2 b 51.0 c |
0.0 a 107.9 b 65.0 c |
0.0 a 107.8 b 52.6 c |
0.0 a 109.2 b 48.0 c |
0.0 a 115.8 b 64.8 c |
0.0 a 114.4 b 47.7 c |
0.0 a 105.7 b 50.0 c |
0.0 a 108.0 b |
0.0 a 114.5 b |
0.0 a 112.5 b 49.9 c |
0.0 a 108.6 b 43.7 c |
0.0 a 108.3 b |
0.0 a 107.2 b |
0.0 a 108.7 b 40.6 c |
0.0 a 108.2 b |
0.0 a 107.2 b |
|||
M06-2X | 0.0 a 42.6 b |
0.0 a 121.6 b |
0.0 a 121.6 b 40.2 c |
0.0 a 128.7 b |
0.0 a 100.9 b 58.8 c |
0.0 a 100.7 b |
0.0 a 102.3 b |
0.0 a 108.3 b |
0.0 a 106.9 b |
0.0 a 98.6 b |
0.0 a 100.5 b |
0.0 a 106.7 b |
0.0 a 105.0 b |
0.0 a 101.2 b |
0.0 a 101.4 b |
0.0 a 100.1 b |
0.0 a 101.3 b |
0.0 a 100.1 b |
||||
PBEPBE | 0.0 a 53.1 b 68.8 c |
0.0 a 128.2 b 53.9 c |
0.0 a 128.2 b 53.9 c |
0.0 a 131.0 b 55.9 c |
0.0 a 107.7 b 65.2 c |
0.0 a 107.6 b 53.3 c |
0.0 a 109.4 b 48.7 c |
0.0 a 116.4 b 64.3 c |
0.0 a 115.0 b 47.9 c |
0.0 a 104.9 b 49.9 c |
0.0 a 107.8 b |
0.0 a 115.3 b |
0.0 a 112.2 b 49.4 c |
0.0 a 108.9 b 43.2 c |
0.0 a 106.8 b |
0.0 a 106.8 b |
0.0 a 108.8 b 43.2 c |
0.0 a 106.7 b |
0.0 a 106.8 b |
|||
PBEPBEultrafine | 0.0 a 128.2 b |
0.0 a 107.7 b 65.1 c |
0.0 a 107.6 b |
0.0 a 109.4 b |
0.0 a 116.4 b |
0.0 a 104.9 b |
0.0 a 107.8 b |
0.0 a 115.3 b |
0.0 a 112.2 b |
0.0 a 108.9 b |
0.0 a 106.8 b |
0.0 a 106.8 b |
0.0 a 106.7 b |
0.0 a 106.8 b |
||||||||
PBE1PBE | 0.0 a 47.7 b |
0.0 a 128.3 b |
0.0 a 128.3 b |
0.0 a 132.4 b |
0.0 a 106.0 b 64.9 c |
0.0 a 106.0 b |
0.0 a 107.4 b |
0.0 a 113.8 b |
0.0 a 112.4 b |
0.0 a 103.5 b |
0.0 a 105.8 b |
0.0 a 112.7 b |
0.0 a 110.8 b |
0.0 a 106.5 b |
0.0 a 106.3 b |
0.0 a 104.9 b |
0.0 a 106.2 b |
0.0 a 104.9 b |
||||
HSEh1PBE | 0.0 a 48.7 b |
0.0 a 130.2 b 49.1 c |
0.0 a 130.2 b |
0.0 a 133.8 b |
0.0 a 107.6 b 65.0 c |
0.0 a 107.5 b |
0.0 a 108.9 b 48.0 c |
0.0 a 115.6 b |
0.0 a 114.1 b |
0.0 a 105.4 b |
0.0 a 107.5 b |
0.0 a 114.4 b |
0.0 a 112.5 b |
0.0 a 108.4 b 43.3 c |
0.0 a 107.9 b |
0.0 a 106.7 b |
0.0 a 107.8 b |
0.0 a 106.7 b |
||||
TPSSh | 0.0 a 47.8 b |
0.0 a 119.6 b |
0.0 a 119.6 b |
0.0 a 123.0 b |
0.0 a 100.7 b 68.7 c |
0.0 a 100.6 b |
0.0 a 101.6 b 52.6 c |
0.0 a 108.3 b |
0.0 a 107.0 b |
0.0 a 98.7 b 55.0 c |
0.0 a 100.4 b |
0.0 a 107.0 b |
0.0 a 105.0 b |
0.0 a 101.2 b 48.4 c |
0.0 a 101.4 b |
0.0 a 100.2 b |
0.0 a 99.6 b |
0.0 a 100.4 b |
0.0 a 100.1 b |
0.0 a 99.6 b |
||
wB97X-D | 0.0 a 53.7 b |
0.0 a 135.9 b |
0.0 a 135.9 b 50.4 c |
0.0 a 138.0 b |
0.0 a 112.6 b 66.5 c |
0.0 a 112.6 b |
0.0 a 114.1 b 49.9 c |
0.0 a 121.0 b |
0.0 a 119.7 b 49.7 c |
0.0 a 111.0 b |
0.0 a 113.6 b |
0.0 a 119.6 b 49.4 c |
0.0 a 117.1 b 43.0 c |
0.0 a 114.1 b 46.3 c |
0.0 a 113.7 b |
0.0 a 112.8 b 45.3 c |
0.0 a 113.5 b |
0.0 a 112.8 b |
||||
B97D3 | 0.0 a 65.6 b |
0.0 a 139.1 b 52.8 c |
0.0 a 139.1 b |
0.0 a 140.8 b |
0.0 a 118.8 b 66.0 c |
0.0 a 118.6 b |
0.0 a 119.9 b 49.4 c |
0.0 a 126.9 b |
0.0 a 125.4 b 49.1 c |
0.0 a 116.8 b |
0.0 a 119.0 b 45.1 c |
0.0 a 125.8 b 47.5 c |
0.0 a 123.2 b |
0.0 a 119.6 b 45.0 c |
0.0 a 120.1 b |
0.0 a 118.1 b |
0.0 a 117.8 b 43.4 c |
0.0 a 118.0 b |
0.0 a 117.8 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 101.3 b 108.2 c |
0.0 a 153.6 b 62.9 c |
0.0 a 153.6 b 62.9 c |
0.0 a 155.1 b 63.3 c |
0.0 a 118.8 b 71.6 c |
0.0 a 118.3 b 61.9 c |
0.0 a 117.9 b |
0.0 a 126.3 b 73.7 c |
0.0 a 124.1 b 54.8 c |
0.0 a 112.8 b 55.3 c |
0.0 a 112.4 b |
0.0 a 123.6 b 53.3 c |
0.0 a 127.6 b 58.0 c |
0.0 a 113.3 b 45.8 c |
0.0 a 112.3 b |
0.0 a 119.1 b 48.8 c |
0.0 a 111.2 b |
0.0 a 111.0 b |
0.0 a 113.3 b 45.8 c |
0.0 a 119.4 b |
0.0 a 110.8 b |
MP2=FULL | 0.0 a 101.2 b 108.2 c |
0.0 a 153.5 b 62.8 c |
0.0 a 153.5 b 62.8 c |
0.0 a 155.0 b 63.2 c |
0.0 a 118.6 b 71.5 c |
0.0 a 118.2 b 61.8 c |
0.0 a 117.7 b 55.3 c |
0.0 a 125.9 b 73.3 c |
0.0 a 123.6 b 54.5 c |
0.0 a 113.2 b 57.7 c |
0.0 a 111.9 b |
0.0 a 123.2 b |
0.0 a 127.5 b 58.0 c |
0.0 a 112.0 b 45.4 c |
0.0 a 112.1 b |
0.0 a 118.5 b |
0.0 a 110.1 b |
0.0 a 110.8 b |
0.0 a 118.9 b |
0.0 a 110.1 b |
||
MP3 | 0.0 a 115.6 b 1246.0 c |
0.0 a 90.4 b |
0.0 a 113.1 b |
0.0 a 119.6 b |
0.0 a 124.2 b |
0.0 a 113.4 b |
0.0 a 119.4 b |
|||||||||||||||
MP3=FULL | 0.0 a 140.4 b |
0.0 a 140.4 b |
0.0 a 143.9 b |
0.0 a 115.5 b 62.1 c |
0.0 a 114.7 b |
0.0 a 115.1 b 47.1 c |
0.0 a 122.3 b |
0.0 a 119.8 b |
0.0 a 113.1 b |
0.0 a 112.6 b |
0.0 a 119.3 b |
0.0 a 124.1 b |
0.0 a 112.0 b |
0.0 a 118.4 b |
0.0 a 111.0 b |
0.0 a 118.8 b |
||||||
MP4 | 0.0 a 151.4 b 61.6 c |
0.0 a 124.5 b 73.4 c |
0.0 a 128.8 b |
0.0 a 117.5 b |
0.0 a 127.5 b |
0.0 a 133.0 b |
0.0 a 118.9 b |
0.0 a 116.1 b |
0.0 a 123.4 b |
|||||||||||||
MP4=FULL | 0.0 a 151.3 b |
0.0 a 124.5 b |
0.0 a 128.4 b |
0.0 a 117.1 b |
0.0 a 133.0 b |
0.0 a 117.5 b |
0.0 a 122.4 b |
0.0 a 114.9 b |
0.0 a 122.9 b |
0.0 a 114.9 b |
||||||||||||
B2PLYP | 0.0 a 72.2 b |
0.0 a 144.5 b |
0.0 a 144.5 b |
0.0 a 148.0 b |
0.0 a 121.9 b 69.7 c |
0.0 a 121.7 b |
0.0 a 122.6 b |
0.0 a 130.3 b |
0.0 a 128.5 b |
0.0 a 118.9 b |
0.0 a 120.4 b |
0.0 a 128.0 b |
0.0 a 128.3 b |
0.0 a 121.6 b 46.3 c |
0.0 a 122.0 b |
0.0 a 119.4 b |
0.0 a 122.0 b |
0.0 a 119.3 b |
||||
B2PLYP=FULL | 0.0 a 72.2 b |
0.0 a 144.5 b |
0.0 a 144.5 b |
0.0 a 148.0 b |
0.0 a 121.9 b |
0.0 a 121.6 b |
0.0 a 122.5 b |
0.0 a 130.2 b |
0.0 a 128.4 b |
0.0 a 119.1 b |
0.0 a 120.3 b |
0.0 a 127.9 b |
0.0 a 128.3 b |
0.0 a 121.2 b |
0.0 a 121.9 b |
0.0 a 119.2 b |
0.0 a 121.9 b |
0.0 a 119.2 b |
||||
B2PLYP=FULLultrafine | 0.0 a 72.2 b |
0.0 a 144.5 b |
0.0 a 144.5 b |
0.0 a 148.0 b |
0.0 a 121.9 b |
0.0 a 121.6 b |
0.0 a 122.5 b |
0.0 a 130.2 b |
0.0 a 128.4 b |
0.0 a 119.1 b |
0.0 a 120.3 b |
0.0 a 127.9 b |
0.0 a 128.3 b |
0.0 a 121.2 b |
0.0 a 121.9 b |
0.0 a 119.2 b |
0.0 a 121.9 b |
0.0 a 119.2 b |
||||
Configuration interaction | CID | 0.0 a 144.3 b 48.8 c |
0.0 a 144.3 b 48.8 c |
0.0 a 149.0 b 48.8 c |
0.0 a 118.9 b 67.9 c |
0.0 a 125.5 b 69.9 c |
0.0 a 115.9 b |
0.0 a 126.7 b |
0.0 a 116.3 b |
0.0 a 122.1 b |
||||||||||||
CISD | 0.0 a 145.3 b 50.2 c |
0.0 a 145.3 b 50.2 c |
0.0 a 150.5 b 50.7 c |
0.0 a 120.3 b 69.0 c |
0.0 a 127.0 b 71.4 c |
0.0 a 116.7 b |
0.0 a 128.1 b |
0.0 a 117.2 b |
0.0 a 122.8 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 147.7 b 53.3 c |
0.0 a 147.7 b 53.3 c |
0.0 a 152.0 b 52.9 c |
0.0 a 122.7 b 68.4 c |
0.0 a 121.6 b 59.6 c |
0.0 a 121.5 b 53.7 c |
0.0 a 130.0 b 71.9 c |
0.0 a 127.5 b 55.3 c |
0.0 a 118.2 b 55.3 c |
0.0 a 118.1 b |
0.0 a 126.3 b |
0.0 a 131.2 b 58.4 c |
0.0 a 119.1 b |
0.0 a 123.6 b |
0.0 a 124.0 b |
||||||
QCISD(T) | 0.0 a 121.8 b 67.5 c |
0.0 a 129.1 b |
0.0 a 116.7 b |
0.0 a 125.4 b |
0.0 a 130.7 b |
0.0 a 117.6 b |
0.0 a 122.1 b |
0.0 a 122.1 b |
0.0 a 114.9 b |
|||||||||||||
QCISD(T)=FULL | 0.0 a 121.8 b |
0.0 a 120.4 b |
0.0 a 116.3 b |
0.0 a 116.3 b |
0.0 a 116.7 b |
0.0 a 121.7 b |
0.0 a 122.2 b |
|||||||||||||||
Coupled Cluster | CCD | 0.0 a 145.1 b 50.0 c |
0.0 a 145.1 b 50.0 c |
0.0 a 148.1 b 48.1 c |
0.0 a 118.2 b 65.1 c |
0.0 a 117.2 b 56.3 c |
0.0 a 117.5 b 50.5 c |
0.0 a 125.2 b 68.0 c |
0.0 a 122.8 b 51.5 c |
0.0 a 114.5 b 52.2 c |
0.0 a 114.8 b |
0.0 a 122.1 b |
0.0 a 126.5 b 54.6 c |
0.0 a 115.4 b |
0.0 a 120.6 b |
0.0 a 121.0 b |
||||||
CCSD | 0.0 a 120.8 b 66.4 c |
0.0 a 119.8 b |
0.0 a 119.9 b 143.5 c |
0.0 a 128.3 b |
0.0 a 125.8 b 53.5 c |
0.0 a 116.7 b |
0.0 a 116.9 b |
0.0 a 124.7 b |
0.0 a 129.5 b |
0.0 a 117.7 b |
0.0 a 122.4 b |
0.0 a 115.7 b |
0.0 a 122.8 b |
|||||||||
CCSD=FULL | 0.0 a 120.7 b |
0.0 a 117.4 b |
0.0 a 116.5 b |
0.0 a 124.5 b |
0.0 a 129.4 b |
0.0 a 116.3 b |
0.0 a 121.9 b |
0.0 a 122.3 b |
||||||||||||||
CCSD(T) | 0.0 a 121.4 b 67.0 c |
0.0 a 120.5 b |
0.0 a 120.2 b |
0.0 a 128.7 b |
0.0 a 126.2 b |
0.0 a 116.2 b |
0.0 a 116.4 b |
0.0 a 125.0 b |
0.0 a 130.3 b |
0.0 a 117.3 b |
0.0 a 121.9 b |
0.0 a 115.1 b |
0.0 a 122.5 b |
|||||||||
CCSD(T)=FULL | 0.0 a 121.3 b |
0.0 a 116.0 b |
0.0 a 124.7 b |
0.0 a 130.3 b |
0.0 a 116.0 b |
0.0 a 116.4 b |
0.0 a 121.5 b |
0.0 a 114.2 b |
0.0 a 122.0 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 | 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 146.1 b 48.7 c |
0.0 a 125.1 b 81.4 c |
0.0 a 148.3 b 42.4 c |
0.0 a 132.7 b 71.4 c |
0.0 a 154.8 b 36.6 c |
0.0 a 154.7 b 36.8 c |
0.0 a 134.6 b 52.7 c |
||
density functional | BLYP | 0.0 a 124.7 b |
||||||||
B1B95 | 0.0 a 111.0 b 48.1 c |
0.0 a 89.7 b 63.7 c |
0.0 a 103.1 b |
|||||||
B3LYP | 0.0 a 124.7 b 50.9 c |
0.0 a 110.8 b 67.6 c |
0.0 a 130.5 b 47.8 c |
0.0 a 119.9 b 61.8 c |
0.0 a 136.0 b 42.1 c |
0.0 a 136.2 b 42.5 c |
0.0 a 122.3 b 43.7 c |
|||
B3LYPultrafine | 0.0 a 122.3 b |
|||||||||
B3PW91 | 0.0 a 110.3 b |
|||||||||
mPW1PW91 | 0.0 a 108.7 b |
|||||||||
M06-2X | 0.0 a 100.8 b |
|||||||||
PBEPBE | 0.0 a 108.7 b 42.6 c |
|||||||||
PBEPBEultrafine | 0.0 a 108.7 b |
|||||||||
PBE1PBE | 0.0 a 106.6 b |
|||||||||
HSEh1PBE | 0.0 a 108.4 b |
|||||||||
TPSSh | 0.0 a 101.2 b |
|||||||||
wB97X-D | 0.0 a 122.1 b |
0.0 a 102.4 b |
0.0 a 127.5 b |
0.0 a 111.6 b |
0.0 a 132.6 b |
0.0 a 132.8 b |
0.0 a 114.2 b |
|||
B97D3 | 0.0 a 119.9 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 139.3 b 63.1 c |
0.0 a 110.0 b 77.7 c |
0.0 a 141.9 b 58.0 c |
0.0 a 116.5 b 68.2 c |
0.0 a 150.3 b 52.0 c |
0.0 a 150.2 b 52.3 c |
0.0 a 112.1 b 44.7 c |
||
MP2=FULL | 0.0 a 110.8 b |
|||||||||
MP3 | 0.0 a 112.5 b |
|||||||||
MP3=FULL | 0.0 a 111.3 b |
|||||||||
MP4 | 0.0 a 117.4 b |
|||||||||
MP4=FULL | 0.0 a 116.1 b |
|||||||||
B2PLYP | 0.0 a 121.1 b |
|||||||||
B2PLYP=FULL | 0.0 a 120.7 b |
|||||||||
B2PLYP=FULLultrafine | 0.0 a 120.7 b |
|||||||||
Configuration interaction | CID | 0.0 a 115.6 b |
||||||||
CISD | 0.0 a 116.5 b |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a 118.0 b |
||||||||
QCISD(T) | 0.0 a 116.4 b |
|||||||||
QCISD(T)=FULL | 0.0 a 115.2 b |
|||||||||
Coupled Cluster | CCD | 0.0 a 114.5 b |
||||||||
CCSD | 0.0 a 116.7 b |
|||||||||
CCSD=FULL | 0.0 a 115.5 b |
|||||||||
CCSD(T) | 0.0 a 116.1 b |
|||||||||
CCSD(T)=FULL | 0.0 a 114.9 b |