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 | CH3COCH3 | 67641 | Acetone | 0.0 | |
b | C3H6O | 75569 | Propylene oxide | 125.3 | |
c | C3H6O | 107186 | 2-Propen-1-ol | ||
d | CH3CH2CHO | 123386 | Propanal | 29.9 | |
e | C3H6O | 503300 | Oxetane | 140.0 | |
f | C3H5OH | 16545689 | Cyclopropanol | ||
g | C3H6O | 29456040 | Acetone enol |
composite | G1 | NC NC |
---|---|---|
G2MP2 | NC NC |
|
G2 | NC NC NC NC NC NC |
|
G3 | NC NC NC NC NC NC |
|
G3B3 | NC NC NC NC NC NC |
|
G4 | NC NC NC NC NC |
|
CBS-Q | NC NC NC 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 | 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 60.0 b 133.3 c 27.2 d 16.3 e 105.0 f 81.5 g |
0.0 a 160.4 b 101.3 c 27.5 d 135.8 e 147.8 f 49.4 g |
0.0 a 160.4 b 101.3 c 27.5 d 135.8 e 147.8 f 49.4 g |
0.0 a 170.9 b 93.8 c 33.8 d 161.1 e 138.8 f 50.8 g |
0.0 a 144.1 b 126.9 c 28.9 d 149.5 e 151.0 f 81.7 g |
0.0 a 144.1 b 114.0 c 29.3 d 150.4 e 137.7 f 68.3 g |
0.0 a 145.7 b 103.9 c 30.8 d 152.0 e 135.0 f 63.4 g |
0.0 a 149.7 b 124.3 c 27.7 d 154.4 e 155.5 f 80.2 g |
0.0 a 148.3 b 107.9 c 28.5 d 154.1 e 138.6 f 63.9 g |
0.0 a 143.6 b 115.2 c 29.3 d 151.5 e 140.8 f 68.0 g |
0.0 a 145.0 b 30.7 d 62.7 g |
0.0 a 147.4 b 103.1 c 29.5 d 153.3 e 137.8 f 62.4 g |
0.0 a 150.2 b 112.7 c 28.0 d 156.4 e 142.8 f 66.4 g |
0.0 a 144.4 b 104.4 c 29.6 d 153.4 e 137.8 f 60.9 g |
0.0 a 30.1 d |
0.0 a 147.0 b 101.8 c 29.5 d 151.6 e 135.9 f 61.9 g |
0.0 a 143.9 b 101.9 c 30.3 d 152.6 e 137.0 f 60.4 g |
0.0 a 30.3 d |
0.0 a 144.4 b 29.6 d |
0.0 a 29.9 d |
0.0 a 143.9 b 101.7 c 30.4 d 152.7 e 137.0 f 60.3 g |
density functional | LSDA | NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
||||||
BLYP | 0.0 a 71.0 b 150.6 c 28.0 d 51.8 e 146.9 f 77.9 g |
0.0 a 147.9 b 133.2 c 27.3 d 142.6 e 173.6 f 68.3 g |
0.0 a 147.9 b 133.2 c 27.3 d 142.6 e 173.6 f 68.3 g |
0.0 a 148.6 b 119.3 c 31.7 d 157.5 e 160.6 f 65.4 g |
0.0 a 129.7 b 128.2 c 28.5 d 146.7 e 155.0 f 74.5 g |
0.0 a 129.8 b 118.5 c 28.6 d 147.3 e 144.1 f 63.6 g |
0.0 a 132.5 b 105.1 c 30.8 d 150.8 e 137.4 f 58.4 g |
0.0 a 139.3 b 126.5 c 27.8 d 156.5 e 157.6 f 72.5 g |
0.0 a 138.4 b 111.9 c 28.6 d 156.6 e 142.4 f 58.1 g |
0.0 a 128.7 b 115.4 c 28.4 d 146.7 e 142.1 f 60.1 g |
0.0 a 30.8 d 53.0 g |
0.0 a 104.1 c 29.1 d 156.7 e 139.2 f 55.8 g |
0.0 a 134.2 b 115.3 c 27.6 d 149.8 e 142.9 f 59.0 g |
0.0 a 133.8 b 103.9 c 29.5 d 154.5 e 137.5 f 53.3 g |
0.0 a 129.9 b 28.8 d 145.2 e 128.6 f 50.9 g |
0.0 a 30.4 d 152.7 e 134.0 f 51.3 g |
0.0 a 134.0 b 29.7 d |
0.0 a 30.3 d |
||||
B1B95 | 0.0 a 56.2 b 148.4 c 27.9 d 33.5 e 117.3 f 78.9 g |
0.0 a 131.0 b 126.6 c 28.4 d 126.6 e 143.5 f 61.2 g |
0.0 a 131.0 b 126.6 c 28.4 d 126.6 e 143.5 f 61.2 g |
0.0 a 131.8 b 114.6 c 32.5 d 143.7 e 129.3 f 59.0 g |
0.0 a 112.5 b 128.5 c 28.3 d 127.4 e 124.5 f 71.3 g |
0.0 a 85.0 b 128.5 c 28.3 d 127.4 e 124.5 f 71.3 g |
0.0 a 108.3 b 106.4 c 30.9 d 131.0 e 107.7 f 55.1 g |
0.0 a 113.1 b 126.5 c 27.3 d 134.5 e 128.2 f 70.3 g |
0.0 a 112.5 b 110.9 c 28.4 d 135.0 e 112.0 f 54.8 g |
0.0 a 105.5 b 114.5 c 28.8 d 126.9 e 111.0 f 56.2 g |
0.0 a 30.9 d 50.9 g |
0.0 a 105.5 c 29.6 d 135.6 e 110.3 f 53.4 g |
0.0 a 112.0 b 115.0 c 27.6 d 131.4 e 113.9 f 56.5 g |
0.0 a 113.4 b 104.4 c 29.8 d 131.5 e 107.5 f 50.1 g |
0.0 a 113.9 b 99.7 c 29.3 d 127.0 e 102.8 f 49.8 g |
0.0 a 112.4 b 100.4 c 30.7 d 130.5 e 105.4 f 48.9 g |
0.0 a 113.4 b 29.8 d |
0.0 a 30.7 d |
||||
B3LYP | 0.0 a 66.0 b 146.5 c 27.8 d 40.3 e 132.8 f 78.4 g |
0.0 a 149.3 b 127.5 c 28.0 d 138.4 e 162.4 f 64.0 g |
0.0 a 149.3 b 127.5 c 28.0 d 138.4 e 162.4 f 64.0 g |
0.0 a 151.5 b 114.5 c 32.9 d 154.6 e 149.4 f 61.5 g |
0.0 a 128.7 b 128.0 c 29.2 d 141.7 e 145.9 f 73.7 g |
0.0 a 128.9 b 116.8 c 29.4 d 142.6 e 134.5 f 62.4 g |
0.0 a 131.5 b 104.6 c 31.5 d 145.7 e 128.9 f 57.4 g |
0.0 a 137.4 b 124.9 c 28.1 d 150.6 e 149.1 f 71.8 g |
0.0 a 136.7 b 109.8 c 29.1 d 150.9 e 133.4 f 56.8 g |
0.0 a 127.9 b 114.1 c 29.2 d 142.4 e 133.4 f 59.1 g |
0.0 a 131.8 b 31.3 d 52.5 g |
0.0 a 135.6 b 102.9 c 29.5 d 150.8 e 130.6 f 54.6 g |
0.0 a 133.5 b 113.8 c 28.3 d 145.6 e 134.6 f 58.3 g |
0.0 a 132.0 b 102.8 c 30.0 d 149.0 e 129.2 f 52.2 g |
0.0 a 30.6 d |
0.0 a 130.0 b 96.4 c 29.6 d 141.7 e 122.3 f 50.8 g |
0.0 a 130.8 b 97.9 c 30.9 d 147.6 e 126.5 f 50.6 g |
0.0 a 30.9 d |
0.0 a 132.2 b 30.2 d |
0.0 a 30.0 d |
0.0 a 30.9 d |
|
B3LYPultrafine | 0.0 a 127.4 c 27.9 d 138.4 e 162.4 f 64.0 g |
0.0 a 128.7 b 128.0 c 29.2 d 141.7 e 145.9 f 73.7 g |
0.0 a 116.8 c 29.4 d 142.6 e 134.5 f 62.4 g |
0.0 a 104.6 c 31.5 d 145.7 e 128.9 f 57.4 g |
0.0 a 124.9 c 28.1 d 150.6 e 149.0 f 71.8 g |
0.0 a 29.2 d |
0.0 a 31.3 d 52.5 g |
0.0 a 103.1 c 29.8 d 151.0 e 130.8 f 54.8 g |
0.0 a 113.8 c 28.3 d 145.6 e 134.6 f 58.2 g |
0.0 a 102.8 c 30.1 d 149.0 e 129.2 f 52.2 g |
0.0 a 96.4 c 29.6 d 141.7 e 122.2 f 50.8 g |
0.0 a 130.7 b 97.9 c 30.9 d 147.6 e 126.5 f 50.6 g |
0.0 a 30.0 d |
0.0 a 30.9 d |
||||||||
B3PW91 | 0.0 a 62.0 b 151.6 c 28.3 d 38.1 e 126.5 f 80.9 g |
0.0 a 143.2 b 129.2 c 28.8 d 131.8 e 149.8 f 63.0 g |
0.0 a 143.2 b 129.2 c 28.8 d 131.8 e 149.8 f 63.0 g |
0.0 a 145.4 b 117.1 c 33.7 d 148.0 e 137.1 f 61.4 g |
0.0 a 119.6 b 130.1 c 29.9 d 132.8 e 132.1 f 73.0 g |
0.0 a 119.7 b 118.7 c 30.2 d 133.8 e 120.4 f 61.3 g |
0.0 a 121.2 b 107.6 c 31.6 d 135.2 e 114.9 f 56.7 g |
0.0 a 126.3 b 127.1 c 28.0 d 139.3 e 135.2 f 71.4 g |
0.0 a 125.6 b 111.4 c 29.2 d 139.7 e 118.9 f 55.8 g |
0.0 a 118.2 b 115.9 c 29.9 d 132.7 e 119.3 f 58.0 g |
0.0 a 31.7 d 52.5 g |
0.0 a 106.2 c 30.0 d 140.0 e 117.0 f 54.5 g |
0.0 a 123.8 b 116.4 c 29.0 d 136.2 e 121.6 f 58.3 g |
0.0 a 120.6 b 105.1 c 30.3 d 137.0 e 114.9 f 51.4 g |
0.0 a 120.1 b 30.0 d 131.5 e 110.4 f 51.6 g |
0.0 a 119.7 b 31.2 d 135.9 e 112.8 f 50.5 g |
0.0 a 120.6 b 30.3 d |
0.0 a 30.4 d |
0.0 a 31.3 d |
|||
mPW1PW91 | 0.0 a 59.6 b 150.4 c 28.1 d 33.3 e 121.7 f 80.6 g |
0.0 a 146.0 b 127.6 c 28.7 d 128.4 e 145.5 f 61.8 g |
0.0 a 141.9 b 127.6 c 28.7 d 128.4 e 145.5 f 61.8 g |
0.0 a 144.6 b 116.0 c 33.7 d 145.5 e 133.2 f 60.4 g |
0.0 a 121.8 b 129.9 c 29.7 d 129.7 e 128.7 f 72.7 g |
0.0 a 122.0 b 118.2 c 30.0 d 130.7 e 116.8 f 60.8 g |
0.0 a 123.8 b 107.4 c 31.7 d 132.7 e 111.8 f 56.3 g |
0.0 a 128.5 b 127.3 c 28.0 d 136.2 e 132.3 f 71.6 g |
0.0 a 124.1 b 111.5 c 29.3 d 136.8 e 115.9 f 55.8 g |
0.0 a 116.5 b 115.7 c 29.8 d 129.8 e 116.0 f 57.7 g |
0.0 a 31.7 d 52.5 g |
0.0 a 106.2 c 30.1 d 137.2 e 114.1 f 54.3 g |
0.0 a 126.3 b 116.3 c 28.8 d 133.5 e 118.6 f 58.1 g |
0.0 a 123.0 b 105.4 c 30.5 d 134.3 e 112.1 f 51.4 g |
0.0 a 119.0 b 101.2 c 30.1 d 129.1 e 108.0 f 51.8 g |
0.0 a 101.4 c 31.2 d 133.1 e 109.9 f 50.2 g |
0.0 a 119.2 b 30.6 d |
0.0 a 30.5 d |
0.0 a 31.3 d |
|||
M06-2X | 0.0 a 143.2 c 27.1 d 27.2 e 110.7 f 78.5 g |
0.0 a 114.7 c 26.7 d 124.7 e 134.1 f 53.8 g |
0.0 a 131.0 b 102.0 c 24.0 d 122.0 e 131.4 f 51.1 g |
0.0 a 105.8 c 32.6 d 144.5 e 122.1 f 51.3 g |
0.0 a 111.6 b 122.1 c 28.1 d 130.8 e 119.5 f 65.8 g |
0.0 a 110.6 c 28.3 d 131.5 e 107.8 f 54.3 g |
0.0 a 100.4 c 30.4 d 133.7 e 102.7 f 49.4 g |
0.0 a 120.1 c 26.9 d 137.4 e 121.9 f 64.7 g |
0.0 a 104.2 c 27.5 d 137.2 e 105.6 f 49.3 g |
0.0 a 110.1 b 108.4 c 28.1 d 131.1 e 106.3 f 51.1 g |
0.0 a 98.8 c 29.2 d 137.2 e 103.8 f 47.5 g |
0.0 a 107.4 c 27.2 d 134.6 e 106.6 f 50.0 g |
0.0 a 112.6 b 98.0 c 29.2 d 134.7 e 102.2 f 44.7 g |
0.0 a 93.0 c 28.7 d 130.8 e 96.6 f 43.0 g |
0.0 a 111.9 b 30.2 d 134.0 e 100.6 f 43.4 g |
0.0 a 29.1 d |
0.0 a 30.2 d |
|||||
PBEPBE | 0.0 a 63.3 b 157.1 c 28.4 d 45.2 e 135.0 f 78.7 g |
0.0 a 138.8 b 137.3 c 28.0 d 132.1 e 156.2 f 67.1 g |
0.0 a 138.8 b 137.3 c 28.0 d 132.1 e 156.2 f 67.1 g |
0.0 a 140.8 b 124.4 c 32.6 d 148.7 e 143.9 f 65.1 g |
0.0 a 116.3 b 133.2 c 29.1 d 135.1 f 72.8 g |
0.0 a 116.5 b 121.9 c 29.3 d 123.7 f 61.5 g |
0.0 a 118.9 b 109.8 c 31.3 d 137.9 e 117.5 f 56.9 g |
0.0 a 124.2 b 130.7 c 27.8 d 141.1 e 137.8 f 71.6 g |
0.0 a 123.7 b 115.4 c 29.0 d 141.7 e 122.0 f 56.3 g |
0.0 a 114.6 b 118.6 c 29.1 d 132.4 e 121.4 f 57.9 g |
0.0 a 31.4 d 51.7 g |
0.0 a 108.6 c 29.7 d 142.2 e 119.3 f 54.4 g |
0.0 a 119.6 c 28.3 d 136.6 e 123.8 f 58.0 g |
0.0 a 118.3 b 107.6 c 30.1 d 116.6 f 51.1 g |
0.0 a 116.5 b 101.4 c 29.6 d 132.1 e 110.6 f 50.5 g |
0.0 a 116.9 b 102.0 c 30.9 d 137.3 e 113.4 f 49.4 g |
0.0 a 118.3 b 30.1 d |
0.0 a 30.1 d |
0.0 a 30.9 d |
|||
PBEPBEultrafine | 0.0 a 137.1 c 28.0 d 131.9 e 156.2 f 67.1 g |
0.0 a 116.3 b 133.1 c 29.1 d 133.6 e 135.1 f 72.8 g |
0.0 a 121.9 c 29.3 d 134.4 e 123.7 f 61.4 g |
0.0 a 109.7 c 31.3 d 137.7 e 117.5 f 56.8 g |
0.0 a 130.7 c 27.8 d 141.1 e 137.8 f 71.6 g |
0.0 a 29.2 d |
0.0 a 31.4 d 51.7 g |
0.0 a 108.6 c 29.7 d 142.2 e 119.2 f 54.4 g |
0.0 a 119.5 c 28.3 d 136.7 e 123.8 f 57.9 g |
0.0 a 107.5 c 30.1 d 138.3 e 116.6 f 51.2 g |
0.0 a 101.4 c 29.6 d 131.9 e 110.6 f 50.4 g |
0.0 a 102.0 c 30.9 d 137.1 e 113.4 f 49.4 g |
0.0 a 30.1 d |
0.0 a 30.9 d |
||||||||
PBE1PBE | 0.0 a 151.2 c 28.2 d 31.6 e 119.5 f 80.2 g |
0.0 a 128.8 c 28.6 d 126.8 e 143.8 f 61.9 g |
0.0 a 128.8 c 28.6 d 126.8 e 143.8 f 61.9 g |
0.0 a 117.1 c 33.7 d 144.8 e 131.6 f 60.4 g |
0.0 a 115.9 b 130.8 c 29.6 d 128.4 e 126.4 f 72.6 g |
0.0 a 130.8 c 29.6 d 128.4 e 126.4 f 72.6 g |
0.0 a 108.1 c 31.8 d 109.2 f 56.1 g |
0.0 a 128.3 c 28.1 d 134.8 e 129.9 f 71.4 g |
0.0 a 112.3 c 29.3 d 135.3 e 113.3 f 55.4 g |
0.0 a 116.4 c 29.9 d 128.0 e 113.3 f 57.4 g |
0.0 a 31.8 d 51.9 g |
0.0 a 106.7 c 30.2 d 135.8 e 111.3 f 53.8 g |
0.0 a 117.0 c 28.9 d 132.4 e 116.0 f 57.7 g |
0.0 a 105.8 c 30.6 d 132.6 e 109.1 f 50.8 g |
0.0 a 101.6 c 30.3 d 127.8 e 105.2 f 51.2 g |
0.0 a 101.7 c 31.4 d 106.8 f 49.5 g |
0.0 a 30.7 d |
0.0 a 31.4 d |
||||
HSEh1PBE | 0.0 a 150.8 c 28.2 d 33.2 e 120.5 f 79.9 g |
0.0 a 142.2 b 129.2 c 28.7 d 129.8 e 145.9 f 62.1 g |
0.0 a 129.2 c 28.7 d 129.8 e 145.9 f 62.1 g |
0.0 a 116.9 c 33.7 d 146.9 e 133.1 f 60.4 g |
0.0 a 117.5 b 130.6 c 29.6 d 130.7 e 127.9 f 72.6 g |
0.0 a 118.9 c 30.0 d 131.7 e 115.9 f 60.6 g |
0.0 a 119.6 b 107.8 c 31.7 d 110.7 f 56.1 g |
0.0 a 127.9 c 28.1 d 137.5 e 131.3 f 71.2 g |
0.0 a 112.1 c 29.3 d 138.0 e 114.8 f 55.4 g |
0.0 a 116.4 c 29.9 d 130.7 e 115.0 f 57.6 g |
0.0 a 31.8 d 51.8 g |
0.0 a 106.4 c 30.3 d 138.5 e 112.9 f 53.8 g |
0.0 a 116.8 c 29.0 d 134.8 e 117.4 f 57.7 g |
0.0 a 118.8 b 105.7 c 30.6 d 135.5 e 110.9 f 51.0 g |
0.0 a 101.2 c 30.2 d 130.2 e 106.3 f 51.0 g |
0.0 a 101.6 c 31.4 d 134.4 e 108.6 f 49.7 g |
0.0 a 30.7 d |
0.0 a 31.4 d |
||||
TPSSh | 0.0 a 28.4 d 132.5 f 84.8 g |
0.0 a 129.2 c 27.2 d 122.7 e 151.7 f 65.2 g |
0.0 a 129.2 c 27.2 d 122.7 e 151.7 f 65.2 g |
0.0 a 117.9 c 32.0 d 139.4 e 139.0 f 64.2 g |
0.0 a 110.0 b 131.1 c 28.0 d 125.3 e 134.5 f 76.1 g |
0.0 a 120.3 c 28.3 d 126.0 e 123.5 f 65.1 g |
0.0 a 111.8 b 108.8 c 30.2 d 127.9 e 117.9 f 60.7 g |
0.0 a 127.6 c 26.7 d 131.4 e 137.3 f 74.5 g |
0.0 a 27.7 d 122.2 f 60.0 g |
0.0 a 108.6 b 28.0 d 122.9 f 62.4 g |
0.0 a 29.9 d 56.7 g |
0.0 a 106.8 c 28.5 d 132.0 e 119.9 f 57.8 g |
0.0 a 118.2 c 27.1 d 128.3 e 124.7 f 62.5 g |
0.0 a 110.7 b 106.7 c 28.7 d 128.7 e 118.3 f 55.7 g |
0.0 a 29.2 d |
0.0 a 102.2 c 28.3 d 113.4 f 56.0 g |
0.0 a 102.3 c 29.5 d 127.7 e 115.9 f 54.4 g |
0.0 a 29.4 d |
0.0 a 28.6 d |
0.0 a 29.5 d |
||
wB97X-D | 0.0 a 27.1 d 127.9 f 86.4 g |
0.0 a 28.8 d 150.8 f 64.6 g |
0.0 a 149.1 b 122.3 c 29.0 d 135.0 e 151.0 f 64.8 g |
0.0 a 33.1 d 137.6 f 62.6 g |
0.0 a 121.9 b 127.9 c 28.1 d 134.1 f 74.0 g |
0.0 a 29.4 d 123.7 f 63.3 g |
0.0 a 124.0 b 106.0 c 30.1 d 117.5 f 57.7 g |
0.0 a 27.4 d 139.0 f 73.6 g |
0.0 a 128.7 b 108.7 c 27.5 d 139.3 e 122.2 f 57.4 g |
0.0 a 29.1 d 123.2 f 60.4 g |
0.0 a 31.0 d 55.1 g |
0.0 a 128.4 b 105.8 c 28.6 d 120.6 f 56.8 g |
0.0 a 124.0 b 106.0 c 30.1 d 136.0 f 71.3 g |
0.0 a 123.7 b 103.8 c 28.5 d 118.9 f 53.5 g |
0.0 a 29.4 d 114.9 f 54.1 g |
0.0 a 122.8 b 101.3 c 29.2 d 135.2 e 117.0 f 52.5 g |
0.0 a 29.8 d |
0.0 a 30.6 d |
||||
B97D3 | 0.0 a 26.8 d 148.1 f 80.7 g |
0.0 a 150.1 b 125.7 c 27.5 d 144.9 e 169.2 f 66.0 g |
0.0 a 27.5 d 169.1 f 66.0 g |
0.0 a 31.6 d 156.0 f 63.9 g |
0.0 a 127.8 b 129.3 c 28.2 d 147.1 e 147.8 f 73.7 g |
0.0 a 28.5 d 136.5 f 62.5 g |
0.0 a 129.8 b 107.1 c 30.2 d 130.4 f 57.6 g |
0.0 a 27.0 d 150.7 f 72.3 g |
0.0 a 134.3 b 110.4 c 27.9 d 154.2 e 134.7 f 57.3 g |
0.0 a 28.3 d 135.2 f 59.5 g |
0.0 a 129.8 b 103.2 c 30.4 d 152.0 e 129.3 f 53.6 g |
0.0 a 134.4 b 105.8 c 28.6 d 154.9 e 132.9 f 55.2 g |
0.0 a 27.3 d 136.9 f 59.6 g |
0.0 a 129.5 b 104.3 c 29.1 d 152.0 e 130.7 f 53.0 g |
0.0 a 28.3 d 124.5 f 52.2 g |
0.0 a 128.2 b 100.4 c 29.8 d 150.6 e 127.7 f 51.5 g |
0.0 a 29.8 d |
0.0 a 28.8 d |
||||
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 108.7 b 169.6 c 25.1 d 89.3 e 178.6 f 113.6 g |
0.0 a 162.5 b 131.4 c 25.6 d 161.1 e 177.3 f 73.3 g |
0.0 a 162.5 b 131.4 c 25.6 d 161.1 e 177.3 f 73.3 g |
0.0 a 162.9 b 117.8 c 31.6 d 178.8 e 161.5 f 69.8 g |
0.0 a 126.2 b 130.4 c 28.2 d 146.4 e 137.7 f 77.9 g |
0.0 a 125.5 b 119.6 c 27.1 d 145.5 e 127.0 f 67.7 g |
0.0 a 106.3 c 30.0 d 146.6 e 120.2 f 61.2 g |
0.0 a 133.4 b 133.8 c 27.6 d 152.5 e 142.2 f 79.2 g |
0.0 a 130.6 b 112.3 c 25.9 d 148.3 e 120.6 f 60.0 g |
0.0 a 121.3 b 117.1 c 28.0 d 140.8 e 121.6 f 61.3 g |
0.0 a 30.2 d 53.0 g |
0.0 a 129.0 b 104.3 c 26.8 d 148.6 e 120.2 f 57.7 g |
0.0 a 134.5 b 118.8 c 25.2 d 152.6 e 130.0 f 63.8 g |
0.0 a 121.4 b 102.7 c 28.1 d 141.6 e 114.3 f 51.1 g |
0.0 a 29.2 d |
0.0 a 126.9 b 99.0 c 27.9 d 143.8 e 117.5 f 53.9 g |
0.0 a 120.3 b 98.2 c 29.5 d 140.2 e 112.4 f 50.0 g |
0.0 a 29.7 d |
0.0 a 121.3 b 28.0 d |
0.0 a 28.6 d |
0.0 a 29.4 d |
MP2=FULL | 0.0 a 169.6 c 25.1 d 89.3 e 178.5 f 113.6 g |
0.0 a 162.3 b 131.4 c 25.6 d 161.1 e 177.1 f 73.1 g |
0.0 a 131.4 c 25.6 d 161.1 e 177.1 f 73.1 g |
0.0 a 117.8 c 31.7 d 178.8 e 161.2 f 69.7 g |
0.0 a 126.1 b 130.7 c 28.3 d 146.3 e 137.2 f 77.7 g |
0.0 a 125.4 b 120.2 c 27.3 d 145.5 e 126.6 f 67.7 g |
0.0 a 125.7 b 106.8 c 30.2 d 146.4 e 119.9 f 61.2 g |
0.0 a 133.0 b 133.9 c 27.8 d 152.4 e 141.0 f 78.8 g |
0.0 a 130.1 b 112.4 c 26.0 d 147.9 e 119.3 f 59.6 g |
0.0 a 121.8 b 121.6 c 28.5 d 140.2 e 120.2 f 63.6 g |
0.0 a 30.6 d 52.7 g |
0.0 a 104.5 c 26.8 d 148.2 e 119.4 f 57.5 g |
0.0 a 134.4 b 119.2 c 25.4 d 152.9 e 129.8 f 63.7 g |
0.0 a 119.1 b 102.4 c 27.9 d 140.9 e 111.6 f 49.9 g |
0.0 a 29.5 d |
0.0 a 99.8 c 28.2 d 143.2 e 116.7 f 54.2 g |
0.0 a 118.2 b 98.6 c 29.1 d 138.2 e 110.5 f 49.6 g |
0.0 a 28.8 d |
||||
MP3 | 0.0 a 124.4 b 117.5 c 28.4 d 136.7 e 129.9 f 69.5 g |
0.0 a 66.2 c 0.3 d 107.6 e 84.9 f 24.8 g |
NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC |
||||||||||||||||
MP3=FULL | NC NC NC |
NC NC NC |
NC NC NC |
0.0 a 124.3 b 117.9 c 28.5 d 136.6 e 129.6 f 69.4 g |
NC NC NC |
0.0 a 96.3 c 30.1 d 136.9 e 114.3 f 54.5 g |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC |
NC NC |
||||||||
MP4 | NC NC NC NC |
0.0 a 131.6 c 28.2 d 149.8 e 148.3 f 81.0 g |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC |
NC NC NC NC NC |
||||||||||||||
MP4=FULL | NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC NC |
||||||||||||||||
B2PLYP | 0.0 a 155.0 c 26.8 d 56.2 e 148.5 f 91.6 g |
0.0 a 128.6 c 26.8 d 146.3 e 168.6 f 67.2 g |
0.0 a 128.6 c 26.8 d 146.3 e 168.6 f 67.2 g |
0.0 a 115.8 c 32.3 d 164.0 e 155.3 f 64.9 g |
0.0 a 130.2 b 130.1 c 28.7 d 146.0 f 76.7 g |
0.0 a 118.9 c 28.6 d 134.7 f 65.5 g |
0.0 a 106.1 c 30.9 d 147.9 e 128.5 f 59.9 g |
0.0 a 129.4 c 27.8 d 152.7 e 149.9 f 76.0 g |
0.0 a 111.9 c 27.9 d 151.6 e 132.0 f 59.3 g |
0.0 a 128.2 b 116.5 c 28.8 d 143.9 e 132.7 f 61.4 g |
0.0 a 30.9 d 54.1 g |
0.0 a 104.5 c 28.7 d 151.5 e 129.9 f 57.2 g |
0.0 a 117.0 c 27.3 d 150.1 e 136.4 f 61.8 g |
0.0 a 130.6 b 104.1 c 29.4 d 148.1 e 127.4 f 53.3 g |
0.0 a 98.6 c 29.1 d 144.6 e 123.8 f 53.3 g |
0.0 a 129.3 b 99.1 c 30.4 d 146.9 e 124.9 f 51.8 g |
0.0 a 29.5 d |
0.0 a 30.4 d |
||||
B2PLYP=FULL | 0.0 a 155.0 c 26.8 d 56.2 e 148.5 f 91.6 g |
0.0 a 128.6 c 26.8 d 146.2 e 168.6 f 67.2 g |
0.0 a 128.6 c 26.8 d 146.2 e 168.6 f 67.2 g |
0.0 a 115.8 c 32.3 d 164.0 e 155.2 f 64.9 g |
0.0 a 130.1 c 28.7 d 145.9 f 76.6 g |
0.0 a 119.0 c 28.6 d 134.6 f 65.5 g |
0.0 a 106.2 c 31.0 d 147.8 e 128.4 f 59.9 g |
0.0 a 129.4 c 27.9 d 152.7 e 149.6 f 75.9 g |
0.0 a 111.9 c 28.0 d 151.5 e 131.7 f 59.2 g |
0.0 a 117.7 c 28.9 d 143.7 e 132.3 f 62.0 g |
0.0 a 31.0 d 54.0 g |
0.0 a 104.6 c 28.7 d 151.4 e 129.7 f 57.1 g |
0.0 a 117.2 c 27.4 d 150.2 e 136.3 f 61.8 g |
0.0 a 104.0 c 29.3 d 147.9 e 126.7 f 53.0 g |
0.0 a 98.8 c 29.2 d 144.4 e 123.6 f 53.4 g |
0.0 a 99.3 c 30.4 d 146.5 e 124.5 f 51.8 g |
0.0 a 30.4 d |
|||||
B2PLYP=FULLultrafine | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC NC |
||||||||||
Configuration interaction | CID | NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
0.0 a 128.6 b 124.3 c 29.0 d 138.8 e 135.0 f 75.7 g |
NC NC NC NC NC |
NC NC |
|||||||||||||||
CISD | NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
0.0 a 129.6 b 125.7 c 29.0 d 140.0 e 137.3 f 76.7 g |
NC NC 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 | 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 156.5 b 114.9 c 24.0 d 146.7 e 169.5 f 63.9 g |
NC NC NC NC NC |
NC NC NC NC NC |
0.0 a 130.4 b 123.2 c 27.5 d 143.8 e 141.4 f 75.8 g |
0.0 a 112.9 c 26.2 d 142.0 e 131.3 f 66.5 g |
0.0 a 101.1 c 29.0 d 143.1 e 124.9 f 60.8 g |
0.0 a 128.3 c 27.2 d 149.6 e 147.1 f 78.8 g |
0.0 a 108.6 c 25.2 d 144.6 e 127.3 f 61.7 g |
NC NC NC NC NC NC |
NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
|||||||
QCISD(T) | NC NC NC NC NC |
NC NC NC |
NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC |
NC NC NC NC |
|||||||||||||||
QCISD(T)=FULL | NC NC NC NC NC |
NC NC NC |
NC NC |
NC NC NC NC |
NC NC |
NC NC NC |
||||||||||||||||
Coupled Cluster | CCD | NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
0.0 a 126.2 b 118.2 c 27.6 d 138.6 e 133.6 f 72.2 g |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC 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 |
NC NC NC NC |
NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC |
|||||||||||||||
CCSD=FULL | NC NC NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC NC |
NC NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC |
|||||||||||||||
CCSD(T) | NC NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
||||||||||||
CCSD(T)=FULL | NC NC NC |
NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC |
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 | 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 160.6 b 89.2 c 34.3 d 140.8 e 132.1 f 56.9 g |
0.0 a 136.9 b 125.0 c 28.8 d 134.2 e 148.3 f 88.6 g |
0.0 a 159.8 b 84.2 c 33.8 d 142.8 e 130.1 f 49.4 g |
0.0 a 142.0 b 116.3 c 28.7 d 142.9 e 148.6 f 77.8 g |
0.0 a 168.8 b 84.5 c 36.2 d 150.1 e 134.1 f 46.5 g |
0.0 a 168.7 b 84.8 c 36.3 d 150.1 e 134.0 f 46.6 g |
0.0 a 145.0 b 102.3 c 30.0 d 153.9 e 137.2 f 60.3 g |
||
density functional | BLYP | 0.0 a 29.7 d |
||||||||
B1B95 | 0.0 a 126.7 b 35.5 d |
0.0 a 103.1 b 30.6 d |
0.0 a 30.0 d |
|||||||
B3LYP | 0.0 a 140.1 b 103.7 c 35.5 d 132.1 e 136.2 f 61.4 g |
0.0 a 124.0 b 122.4 c 30.9 d 127.2 e 139.2 f 76.6 g |
0.0 a 139.8 b 98.3 c 32.6 d 135.2 e 135.6 f 54.6 g |
0.0 a 127.8 b 114.7 c 28.8 d 135.3 e 139.6 f 68.1 g |
0.0 a 149.2 b 103.2 c 37.5 d 142.1 e 138.8 f 52.9 g |
0.0 a 149.2 b 103.6 c 37.4 d 142.5 e 139.1 f 53.2 g |
0.0 a 132.0 b 99.2 c 30.4 d 148.9 e 127.7 f 51.4 g |
|||
B3LYPultrafine | 0.0 a 30.3 d |
|||||||||
B3PW91 | 0.0 a 30.8 d |
|||||||||
mPW1PW91 | 0.0 a 30.8 d |
|||||||||
M06-2X | 0.0 a 29.3 d |
|||||||||
PBEPBE | 0.0 a 118.3 b 103.0 c 30.4 d 115.0 f 50.4 g |
|||||||||
PBEPBEultrafine | 0.0 a 30.4 d |
|||||||||
PBE1PBE | 0.0 a 30.9 d |
|||||||||
HSEh1PBE | 0.0 a 30.9 d |
|||||||||
TPSSh | 0.0 a 28.9 d |
|||||||||
wB97X-D | 0.0 a 34.4 d 125.0 f 63.6 g |
0.0 a 29.7 d 128.2 f 80.0 g |
0.0 a 32.4 d 124.7 f 56.4 g |
0.0 a 28.1 d 128.6 f 69.9 g |
0.0 a 36.0 d 128.3 f 56.1 g |
0.0 a 36.0 d 128.6 f 56.4 g |
0.0 a 30.1 d |
|||
B97D3 | 0.0 a 29.3 d |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 150.9 b 106.6 c 32.2 d 156.2 e 148.5 f 69.9 g |
0.0 a 120.8 b 128.8 c 29.4 d 132.4 e 134.6 f 84.1 g |
0.0 a 147.6 b 100.2 c 30.4 d 158.9 e 143.2 f 61.7 g |
0.0 a 122.7 b 118.9 c 28.4 d 139.9 e 131.2 f 72.7 g |
0.0 a 158.6 b 102.3 c 32.5 d 165.0 e 151.0 f 60.0 g |
0.0 a 158.5 b 102.7 c 32.7 d 165.3 e 151.3 f 60.2 g |
0.0 a 120.7 b 98.5 c 28.6 d 112.2 f 50.2 g |
||
MP2=FULL | 0.0 a 28.8 d |
|||||||||
B2PLYP | 0.0 a 29.7 d |
|||||||||
B2PLYP=FULL | 0.0 a 29.8 d |