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IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of C4H8O2
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C4H8O2 | 107926 | Butanoic acid | ![]() |
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b | C4H8O2 | 123911 | 1,4-Dioxane | ![]() |
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c | C4H8O2 | 141786 | Ethyl acetate | ![]() |
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d | C4H8O2 | 497267 | 1,3-Dioxolane, 2-methyl- | ![]() |
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e | C4H8O2 | 505226 | 1,3-Dioxane | ![]() |
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f | C4H8O2 | 922690 | Ethene, 1,1-dimethoxy- | ![]() |
composite | G1 | NC NC NC |
---|---|---|
G2MP2 | NC NC NC |
|
G3B3 | 0.0 a 164.2 b 126.4 d 142.2 e 188.5 f |
|
CBS-Q | 0.0 a 20.2 c 145.8 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -35.3 b -15.6 c -72.3 d -52.0 e 121.7 f |
0.0 a 127.0 b 5.2 c 90.6 d 100.2 e 156.0 f |
0.0 a 127.0 b 5.2 c 90.6 d 100.2 e 156.0 f |
0.0 a 152.4 b 13.8 c 120.4 d 134.9 e 191.2 f |
0.0 a 154.5 b 5.5 c 116.6 d 131.2 e 195.8 f |
0.0 a 167.3 b 16.8 c 128.9 d 144.4 e 206.2 f |
0.0 a 166.1 b 18.1 c 129.4 d 144.8 e 202.9 f |
0.0 a 160.7 b 7.4 c 122.5 d 136.9 e 195.1 f |
0.0 a 173.0 b 18.9 c 134.1 d 149.8 e 203.9 f |
0.0 a 167.5 b 14.7 c 127.8 d 143.9 e 197.6 f |
NC NC NC NC |
0.0 a 167.0 b 17.3 c 129.9 d 144.9 e 198.5 f |
0.0 a 174.5 b 18.7 c 135.2 d 150.8 e 205.6 f |
0.0 a 168.7 b 16.1 c 129.8 d 146.0 e 193.2 f |
NC NC |
0.0 a 166.3 b 22.4 c 130.2 d 145.9 e 205.4 f |
0.0 a 166.5 b 16.2 c 128.7 d 144.8 e 191.8 f |
NC NC NC |
0.0 a 166.8 b 16.3 c 128.9 d 145.0 e 191.8 f |
density functional | LSDA | 0.0 a -22.9 d -21.8 e 113.4 f |
0.0 a 86.3 d 81.6 e 161.8 f |
0.0 a 86.3 d 81.6 e 161.8 f |
0.0 a 12.6 c 103.7 d 104.5 e 182.9 f |
0.0 a 7.0 c 83.3 d 84.8 e 166.6 f |
0.0 a 17.1 c 94.9 d 97.1 e 176.2 f |
NC NC NC |
0.0 a 99.4 d 99.6 e 178.6 f |
0.0 a 111.8 d 113.7 e 186.5 f |
0.0 a 16.5 c 90.4 d 92.3 e 166.2 f |
0.0 a 100.1 d 101.3 e 177.6 f |
0.0 a 22.9 c 104.6 d 107.8 e 175.2 f |
0.0 a 99.2 d 101.9 e 181.7 f |
0.0 a 23.7 c |
NC NC |
||||
BLYP | 0.0 a 33.9 b -30.8 c -0.3 d 9.9 e 110.2 f |
0.0 a 132.5 b 104.2 d 111.7 e 152.9 f |
0.0 a 111.7 e |
0.0 a 151.4 b -0.2 c 124.3 d 136.1 e 174.1 f |
0.0 a 146.4 b -2.9 c 116.2 d 127.6 e 168.4 f |
0.0 a 157.6 b 6.6 c 126.8 d 138.8 e 177.6 f |
0.0 a 166.1 b 134.4 d 147.9 e 184.6 f |
0.0 a 143.9 e |
0.0 a 176.7 b 13.3 c 143.4 d 156.2 e 186.6 f |
0.0 a 156.7 b 7.0 c 125.0 d 137.0 e 169.6 f |
0.0 a 162.3 b 11.9 c 131.5 d 142.3 e 178.4 f |
0.0 a 173.2 b 12.9 c 139.7 d 153.5 e 178.5 f |
0.0 a 166.0 b 20.4 c 135.3 d 187.3 f |
0.0 a 15.0 c |
NC NC NC |
|||||
B1B95 | 0.0 a 17.7 b -19.6 c -18.7 d -6.6 e 121.7 f |
0.0 a 112.7 b 5.9 c 82.2 d 97.8 e 152.3 f |
0.0 a 112.7 b 5.9 c 82.2 d 97.8 e 152.3 f |
0.0 a 131.5 b 11.7 c 102.6 d 127.1 e 174.1 f |
0.0 a 139.0 b 6.3 c 104.8 d 116.0 e 181.3 f |
0.0 a 103.4 b 6.3 c 68.6 d 89.7 e 141.7 f |
0.0 a 144.7 b 20.5 c 110.3 d 133.0 e 182.7 f |
0.0 a 139.5 b 10.1 c 104.7 d 125.6 e 174.5 f |
0.0 a 153.0 b 21.3 c 117.0 d 139.4 e 183.6 f |
0.0 a 140.8 b 15.8 c 104.3 d 125.8 e 171.9 f |
0.0 a 21.3 c |
0.0 a 148.3 b 20.5 c 112.2 d 132.9 e 183.7 f |
0.0 a 157.0 b 19.5 c 120.3 d 133.9 e 183.6 f |
0.0 a 153.8 b 25.7 c 119.6 d 132.2 e 195.3 f |
0.0 a 20.3 c 132.7 e |
NC NC NC |
||||
B3LYP | 0.0 a 12.3 b -25.4 c -20.9 d -9.2 e 112.7 f |
0.0 a 126.9 b -1.3 c 97.7 d 104.9 e 156.7 f |
0.0 a 126.9 b -1.3 c 104.9 e 156.7 f |
0.0 a 146.9 b 5.8 c 119.4 d 131.1 e 180.6 f |
0.0 a 141.6 b 1.1 c 110.1 d 121.4 e 174.7 f |
0.0 a 153.3 b 11.1 c 121.3 d 133.3 e 184.3 f |
0.0 a 159.2 b 16.3 c 127.1 d 140.0 e 188.8 f |
0.0 a 157.3 b 6.4 c 124.4 d 135.3 e 182.8 f |
0.0 a 169.8 b 17.0 c 135.9 d 148.2 e 190.9 f |
0.0 a 152.8 b 10.8 c 119.8 d 131.9 e 175.7 f |
NC NC NC NC |
0.0 a 167.4 b 17.5 c 135.2 d 147.0 e 189.7 f |
0.0 a 158.8 b 16.0 c 126.4 d 137.6 e |
0.0 a 165.8 b 15.9 c 131.8 d 144.9 e 182.0 f |
NC NC |
0.0 a 159.4 b 22.5 c 128.2 d 140.3 e |
0.0 a 163.7 b 17.1 c 130.7 d 144.0 e 181.7 f |
NC NC NC |
||
B3LYPultrafine | 0.0 a -1.2 c |
0.0 a 141.9 b 1.3 c 110.2 d 121.6 e 174.7 f |
0.0 a 11.3 c |
0.0 a 159.4 b 16.4 c |
0.0 a 6.5 c |
0.0 a 17.5 c |
0.0 a 16.0 c |
0.0 a 166.0 b 16.0 c |
0.0 a 22.7 c |
0.0 a 163.9 b 17.2 c 130.8 d 144.1 e 181.6 f |
||||||||||
B3PW91 | 0.0 a 20.3 b -19.6 c -15.3 d -2.3 e 128.3 f |
0.0 a 129.4 b 7.5 c 99.4 d 105.0 e 171.4 f |
0.0 a 129.4 b 7.5 c 99.4 d 105.0 e 171.4 f |
0.0 a 148.2 b 12.1 c 119.6 d 130.7 e 193.1 f |
0.0 a 141.7 b 7.1 c 108.5 d 119.6 e 185.2 f |
0.0 a 153.9 b 17.4 c 120.0 d 131.9 e 194.9 f |
0.0 a 156.7 b 21.3 c 123.2 d 135.8 e 197.5 f |
0.0 a 153.3 b 11.5 c 119.3 d 129.6 e 191.4 f |
0.0 a 166.5 b 22.4 c 131.4 d 143.3 e 199.8 f |
0.0 a 152.7 b 16.7 c 117.5 d 130.0 e 186.4 f |
0.0 a 22.5 c |
0.0 a 158.6 b 21.1 c 123.9 d 135.5 e 195.5 f |
0.0 a 161.5 b 21.0 c 125.9 d 139.2 e 190.2 f |
0.0 a 155.8 b 26.2 c 122.9 d 198.6 f |
0.0 a 21.8 c |
NC NC NC |
||||
mPW1PW91 | 0.0 a 12.3 b -18.2 c -22.5 d -10.0 e 128.8 f |
0.0 a 130.0 b 8.9 c 100.6 d 99.7 e 177.7 f |
0.0 a 124.4 b 8.9 c 94.9 d 99.7 e 171.9 f |
0.0 a 144.3 b 13.5 c 116.2 d 126.6 e 194.6 f |
0.0 a 143.4 b 8.1 c 110.5 d 115.5 e 192.2 f |
0.0 a 155.8 b 18.7 c 122.2 d 128.1 e 202.0 f |
0.0 a 158.3 b 22.3 c 125.2 d 131.9 e 204.1 f |
0.0 a 154.0 b 12.0 c 120.4 d 124.8 e 197.5 f |
0.0 a 162.3 b 23.3 c 127.4 d 138.8 e 200.8 f |
0.0 a 149.1 b 17.8 c 114.1 d 126.1 e 187.8 f |
0.0 a 23.4 c |
0.0 a 160.5 b 22.0 c 131.7 e 202.4 f |
0.0 a 157.6 b 22.0 c 122.2 d 135.0 e 191.3 f |
0.0 a 152.1 b 27.2 c 119.4 d 199.8 f |
0.0 a 22.9 c |
NC NC NC |
||||
M06-2X | 0.0 a -20.5 c |
0.0 a 7.2 c |
0.0 a 101.7 b 7.2 c 77.4 d 78.3 e 148.4 f |
0.0 a 13.4 c |
0.0 a 126.9 b 5.5 c 97.6 d 104.3 e 169.4 f |
0.0 a 16.1 c |
0.0 a 19.6 c |
0.0 a 9.7 c |
0.0 a 15.8 c |
0.0 a 20.4 c |
0.0 a 21.1 c |
0.0 a 19.3 c |
0.0 a 25.5 c |
0.0 a 19.8 c |
||||||
PBEPBE | 0.0 a 36.9 b 2.0 d 10.8 e 126.9 f |
0.0 a 128.3 b 100.9 d 104.3 e 168.6 f |
0.0 a 128.3 b 100.9 d 104.3 e 168.6 f |
0.0 a 149.4 b 8.7 c 122.6 d 131.6 e 190.0 f |
0.0 a 141.2 b 5.1 c 110.5 d 119.8 e 180.5 f |
0.0 a 153.4 b 15.4 c 122.0 d 132.0 e 190.2 f |
0.0 a 159.0 b 127.0 d 138.5 e 195.4 f |
0.0 a 154.8 b 122.7 d 131.7 e 188.9 f |
0.0 a 167.9 b 134.6 d 145.1 e 197.0 f |
0.0 a 151.0 b 15.0 c 118.4 d 129.0 e 181.6 f |
0.0 a 157.7 b 19.6 c 125.7 d 135.2 e |
0.0 a 163.0 b 20.2 c 129.2 d 141.1 e 188.0 f |
0.0 a 157.6 b 126.2 d 196.5 f |
NC NC NC |
||||||
PBEPBEultrafine | 0.0 a 141.8 b 5.3 c 110.7 d 180.5 f |
0.0 a 15.3 c |
0.0 a 19.6 c |
0.0 a 24.7 c |
||||||||||||||||
PBE1PBE | 0.0 a -17.9 c |
0.0 a 9.5 c |
0.0 a 9.5 c |
0.0 a 14.8 c |
0.0 a 136.9 b 9.4 c 104.3 d 114.1 e 187.9 f |
0.0 a 9.4 c |
0.0 a 23.5 c |
0.0 a 13.0 c |
0.0 a 24.4 c |
0.0 a 19.0 c |
0.0 a 24.5 c |
0.0 a 23.3 c |
0.0 a 23.2 c |
0.0 a 28.3 c |
0.0 a 24.0 c |
|||||
HSEh1PBE | 0.0 a -18.3 c |
0.0 a 123.9 b 9.0 c 95.6 d 99.2 e 171.3 f |
0.0 a 9.0 c |
0.0 a 14.1 c |
0.0 a 137.7 b 8.7 c 105.9 d 115.1 e 186.6 f |
0.0 a 19.1 c |
0.0 a 152.9 b 22.8 c 120.8 d 131.6 e 198.8 f |
0.0 a 12.6 c |
0.0 a 23.8 c |
0.0 a 18.3 c |
0.0 a 24.0 c |
0.0 a 22.8 c |
0.0 a 157.5 b 22.5 c 123.3 d 134.8 e 190.9 f |
0.0 a 27.8 c |
||||||
TPSSh | 0.0 a -27.9 c |
0.0 a -3.2 c |
0.0 a -3.2 c |
0.0 a 1.0 c |
0.0 a 127.9 b -3.8 c 95.6 d 106.6 e 167.7 f |
0.0 a 6.0 c |
0.0 a 142.1 b 10.3 c 109.4 d 121.8 e 179.6 f |
0.0 a 0.7 c |
0.0 a 11.0 c |
0.0 a 138.0 b 5.3 c 103.4 d 116.0 e 168.4 f |
0.0 a 11.7 c |
0.0 a 9.5 c |
0.0 a 145.8 b 9.6 c 110.9 d 124.3 e 171.8 f |
0.0 a 15.1 c |
||||||
wB97X-D | 0.0 a -14.5 c |
0.0 a 13.1 c |
0.0 a 136.1 b 13.1 c 106.8 d 109.9 e 177.9 f |
0.0 a 16.4 c |
0.0 a 142.6 b 10.2 c 111.5 d 119.4 e 188.8 f |
0.0 a 20.4 c |
0.0 a 156.5 b 23.6 c 125.6 d 134.9 e 200.4 f |
0.0 a 167.2 b 25.1 c 134.3 d 143.0 e 201.4 f |
0.0 a 19.9 c |
0.0 a 163.6 b 24.3 c 132.2 d 140.7 e 199.9 f |
0.0 a 147.4 b 24.0 c 116.5 d 125.8 e 191.3 f |
0.0 a 161.5 b 22.0 c 128.4 d 138.3 e 190.8 f |
0.0 a 29.2 c |
0.0 a 159.5 b 22.9 c 127.5 d 137.4 e 190.4 f |
||||||
B97D3 | 0.0 a 140.7 b 6.1 c 114.4 d 116.9 e 167.9 f |
0.0 a 6.1 c |
0.0 a 10.2 c |
NC NC NC NC NC |
0.0 a 16.8 c |
NC NC NC NC |
0.0 a 11.9 c |
NC NC NC NC NC |
0.0 a 17.1 c |
0.0 a 171.5 b 22.3 c 150.6 e 185.9 f |
0.0 a 175.9 b 23.3 c 146.6 d 154.5 e 194.2 f |
0.0 a 20.9 c |
0.0 a 173.0 b 21.5 c 142.3 d 151.6 e 186.2 f |
0.0 a 27.7 c |
0.0 a 171.7 b 23.2 c 141.7 d 151.1 e 186.6 f |
|||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 55.0 b -16.7 c 16.9 d 35.3 e 154.9 f |
0.0 a 159.6 b 9.1 c 123.9 d 132.7 e 185.8 f |
0.0 a 159.6 b 9.1 c 123.9 d 132.7 e 185.8 f |
0.0 a 181.9 b 19.4 c 148.4 d 163.4 e 219.2 f |
0.0 a 157.8 b 13.3 c 121.0 d 133.7 e 208.4 f |
0.0 a 166.7 b 22.6 c 130.4 d 142.3 e 215.2 f |
0.0 a 25.6 c |
0.0 a 170.7 b 18.5 c 131.3 d 144.0 e 212.8 f |
0.0 a 182.5 b 33.7 c 144.2 d 155.9 e 222.4 f |
0.0 a 162.6 b 23.6 c 125.5 d 136.7 e 204.6 f |
0.0 a 172.2 b 135.1 d 146.8 e 212.3 f |
0.0 a 182.8 b 31.5 c 145.7 d 155.5 e 219.8 f |
0.0 a 29.1 c 142.0 e |
0.0 a 34.3 c 144.4 e |
0.0 a 29.7 c 139.2 e |
||||
MP2=FULL | 0.0 a -16.6 c 35.3 e |
0.0 a 9.2 c 132.5 e |
0.0 a 9.2 c 132.5 e |
0.0 a 19.4 c 163.0 e |
0.0 a 157.1 b 13.3 c 120.5 d 133.0 e 207.8 f |
0.0 a 22.4 c 141.5 e |
0.0 a 25.1 c 142.0 e |
0.0 a 170.7 b 19.0 c 131.4 d 144.0 e 213.3 f |
0.0 a 182.3 b 34.2 c 144.1 d 155.6 e 222.7 f |
0.0 a 27.0 c 136.6 e |
0.0 a 31.3 c 155.3 e |
0.0 a 29.3 c 140.4 e |
0.0 a 34.1 c 143.0 e |
0.0 a 31.0 c |
||||||
MP3 | 0.0 a 143.8 b 14.0 c 108.6 d 121.4 e 198.3 f |
0.0 a 24.6 c |
0.0 a 26.5 c |
0.0 a 29.7 c |
||||||||||||||||
MP3=FULL | 0.0 a 143.1 b 13.9 c 108.2 d 120.7 e 197.6 f |
0.0 a 148.8 b 24.0 c 115.6 d 128.0 e 199.8 f |
0.0 a 26.6 c |
0.0 a 29.4 c |
||||||||||||||||
B2PLYP | 0.0 a -22.4 c |
0.0 a 1.7 c |
0.0 a 1.7 c |
0.0 a 10.1 c |
0.0 a 148.2 b 4.9 c 115.0 d 126.6 e 188.1 f |
0.0 a 14.9 c |
0.0 a 19.2 c |
0.0 a 9.8 c |
0.0 a 22.1 c |
0.0 a 14.8 c |
0.0 a 20.7 c |
0.0 a 20.7 c |
0.0 a 166.9 b 19.7 c 132.2 d 144.4 e 189.9 f |
0.0 a 26.1 c |
||||||
B2PLYP=FULL | 0.0 a -22.3 c |
0.0 a 1.7 c |
0.0 a 1.7 c |
0.0 a 10.1 c |
0.0 a 4.9 c |
0.0 a 14.8 c |
0.0 a 19.1 c |
0.0 a 9.9 c |
0.0 a 22.2 c |
0.0 a 15.7 c |
0.0 a 20.8 c |
0.0 a 20.7 c |
0.0 a 19.8 c |
0.0 a 26.0 c |
||||||
B2PLYP=FULLultrafine | 0.0 a -22.3 c |
0.0 a 1.7 c |
0.0 a 1.7 c |
0.0 a 10.2 c |
NC NC NC |
0.0 a 14.9 c |
0.0 a 19.0 c |
0.0 a 10.0 c |
0.0 a 22.3 c |
0.0 a 15.8 c |
0.0 a 20.8 c |
0.0 a 26.1 c |
||||||||
Configuration interaction | CID | 0.0 a 8.5 c 106.9 e |
0.0 a 8.5 c 106.9 e |
0.0 a 17.7 c 138.0 e |
0.0 a 9.7 c 122.3 e |
0.0 a 13.3 c 130.0 e |
||||||||||||||
CISD | 0.0 a 7.7 c 107.8 e |
0.0 a 7.7 c 107.8 e |
0.0 a 16.7 c 138.8 e |
0.0 a 9.0 c 122.6 e |
0.0 a 12.8 c 130.5 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 7.1 c 114.4 e |
0.0 a 7.1 c 114.4 e |
0.0 a 16.3 c 144.9 e |
0.0 a 10.6 c 127.2 e |
0.0 a 156.7 b 18.9 c 134.4 e |
0.0 a 154.0 b 21.2 c 133.7 e |
0.0 a 14.8 c 136.1 e |
0.0 a 169.7 b 28.0 c |
0.0 a 19.2 c |
0.0 a 23.4 c |
0.0 a 25.9 c 146.3 e |
0.0 a 28.8 c |
|||||||
Coupled Cluster | CCD | 0.0 a 9.4 c 109.3 e |
0.0 a 9.4 c 109.3 e |
0.0 a 19.2 c 139.6 e |
0.0 a 12.7 c 123.2 e |
0.0 a 21.0 c 130.1 e |
0.0 a 23.2 c 130.3 e |
0.0 a 16.6 c 131.7 e |
0.0 a 29.8 c |
0.0 a 21.3 c |
0.0 a 25.0 c |
0.0 a 27.8 c 141.9 e |
0.0 a 30.4 c |
|||||||
CCSD | 0.0 a 11.4 c 125.4 e |
0.0 a 24.0 c |
0.0 a 26.5 c |
|||||||||||||||||
CCSD=FULL | 0.0 a 26.3 c |
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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 | 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 132.8 b 16.8 c 104.0 d 119.3 e 195.1 f |
0.0 a 141.0 b 9.4 c 104.2 d 119.3 e 201.7 f |
0.0 a 133.6 b 16.1 c 103.6 d 120.3 e 191.6 f |
0.0 a 148.9 b 9.5 c 111.2 d 127.3 e 198.5 f |
0.0 a 140.3 b 16.9 c 110.8 d 126.7 e 188.9 f |
0.0 a 140.6 b 17.0 c 111.0 d 126.8 e 189.4 f |
0.0 a 169.5 b 17.3 c 131.4 d 147.4 e 193.7 f |
||
density functional | B1B95 | NC NC NC |
NC NC NC |
|||||||
B3LYP | 0.0 a 130.5 b 10.8 c 103.1 d 115.0 e 182.9 f |
0.0 a 134.9 b 8.0 c 101.8 d 113.7 e 181.2 f |
0.0 a 129.8 b 8.7 c 102.0 d 115.7 e 178.9 f |
0.0 a 140.1 b 7.4 c 106.7 d 120.0 e 180.0 f |
0.0 a 137.5 b 8.7 c 110.2 d 122.2 e 177.4 f |
0.0 a 138.3 b 8.5 c 110.7 d 122.9 e 177.5 f |
0.0 a 166.4 b 17.6 c 133.2 d 146.2 e 183.8 f |
|||
PBEPBE | 0.0 a 167.8 b 134.5 d 146.4 e 193.6 f |
|||||||||
wB97X-D | 0.0 a 18.7 c |
0.0 a 13.9 c |
0.0 a 17.4 c |
0.0 a 17.8 c |
0.0 a 17.7 c |
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Moller Plesset perturbation | MP2 | 0.0 a 164.9 b 23.2 c 133.7 d 147.7 e 219.6 f |
0.0 a 152.2 b 19.2 c 114.3 d 127.9 e 216.8 f |
0.0 a 163.3 b 22.4 c 131.7 d 146.9 e 213.3 f |
0.0 a 155.8 b 19.4 c 118.2 d 131.9 e 211.9 f |
0.0 a 172.9 b 22.0 c 141.3 d 155.4 e 211.1 f |
0.0 a 173.3 b 22.1 c 141.5 d 155.7 e 211.7 f |
0.0 a 166.2 b 30.3 c 131.1 d 141.5 e 202.3 f |
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 |
||
MP2FC// B3LYP/6-31G* | NC NC NC |
|||||
MP2FC// MP2FC/6-31G* | NC NC NC |
NC NC NC |
||||
Coupled Cluster | CCSD// MP2FC/6-31G* | NC NC NC |
||||
CCSD(T)// MP2FC/6-31G* | NC NC NC |
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.