IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of C2H4O2
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH3COOH | 64197 | Acetic acid | 0.0 | |
b | CH3OCHO | 107313 | methyl formate | ||
c | CHOCH2OH | 141468 | hydroxy acetaldehyde | ||
d | C2H4O2 | 61233190 | 1,3-dioxetane |
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 28.2 b 98.4 c 36.1 d |
0.0 a 54.3 b 129.5 c 216.7 d |
0.0 a 54.3 b 129.5 c 216.7 d |
0.0 a 75.2 b 116.1 c 260.1 d |
0.0 a 57.6 b 123.6 c 215.5 d |
0.0 a 70.3 b 123.2 c 228.3 d |
0.0 a 71.6 b 118.5 c 230.7 d |
0.0 a 57.8 b 123.0 c 220.3 d |
0.0 a 70.9 b 120.5 c 232.7 d |
0.0 a 68.0 b 121.6 c 227.2 d |
0.0 a 67.8 b 116.4 c |
0.0 a 69.1 b 116.5 c 228.3 d |
0.0 a 71.4 b 121.3 c 234.2 d |
0.0 a 69.0 b 118.2 c 228.7 d |
0.0 a 74.6 b 112.4 c 231.4 d |
0.0 a 68.9 b 115.9 c 227.5 d |
0.0 a 69.0 b 118.2 c |
0.0 a 69.0 b 116.0 c 227.6 d |
density functional | BLYP | 0.0 a 6.0 b 120.5 c 96.5 d |
0.0 a 37.0 b 125.3 c 225.8 d |
0.0 a 37.0 b 125.3 c 225.8 d |
0.0 a 52.3 b 116.9 c 248.5 d |
0.0 a 44.3 b 116.0 c 216.2 d |
0.0 a 54.6 b 115.6 c 226.9 d |
0.0 a 61.5 b 112.0 c 234.0 d |
NC NC NC |
0.0 a 61.5 b 118.0 c 245.1 d |
0.0 a 53.7 b 113.3 c 225.7 d |
0.0 a 58.4 b 114.5 c 233.2 d |
0.0 a 114.0 c 240.1 d |
0.0 a 65.7 b |
0.0 a 114.0 c |
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B1B95 | 0.0 a 19.2 b 120.0 c 81.8 d |
0.0 a 50.8 b 140.7 c 228.8 d |
0.0 a 50.8 b 140.7 c 228.8 d |
0.0 a 66.4 b 133.1 c 260.7 d |
0.0 a 55.6 b 121.5 c 203.3 d |
0.0 a 66.3 b 131.2 c 225.2 d |
0.0 a 70.7 b 128.3 c 230.8 d |
0.0 a 57.9 b 134.7 c 224.6 d |
0.0 a 70.8 b 132.2 c 237.7 d |
0.0 a 64.8 b 222.4 d |
0.0 a 69.3 b 129.0 c 229.6 d |
0.0 a 70.3 b 117.4 c 220.1 d |
0.0 a 74.9 b 219.9 d |
0.0 a 70.7 b 114.6 c |
0.0 a 70.3 b 117.4 c |
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B3LYP | 0.0 a 13.0 b 114.8 c 79.5 d |
0.0 a 45.4 b 127.1 c 223.7 d |
0.0 a 45.4 b 127.1 c 223.7 d |
0.0 a 61.4 b 117.5 c 249.9 d |
0.0 a 50.4 b 118.6 c 212.8 d |
0.0 a 61.3 b 118.3 c 224.1 d |
0.0 a 66.8 b 114.3 c 230.1 d |
0.0 a 54.7 b 121.6 c 227.2 d |
0.0 a 66.9 b 119.3 c 239.7 d |
0.0 a 60.0 b 116.0 c 223.3 d |
0.0 a 66.1 b |
0.0 a 66.8 b 114.6 c 237.8 d |
0.0 a 116.9 c 230.0 d |
0.0 a 66.1 b 115.7 c 235.1 d |
0.0 a 88.1 b 109.3 c 231.7 d |
0.0 a 67.0 b 112.6 c 233.4 d |
0.0 a 66.1 b 115.7 c |
||
B3LYPultrafine | 0.0 a 50.4 b 118.5 c |
0.0 a 66.8 b |
0.0 a 66.2 b 115.7 c |
0.0 a 67.0 b 112.6 c 233.4 d |
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B3PW91 | 0.0 a 19.2 b 119.6 c 83.8 d |
0.0 a 53.9 b 131.8 c 225.2 d |
0.0 a 53.9 b 131.8 c 225.2 d |
0.0 a 68.2 b 121.1 c 250.7 d |
0.0 a 56.7 b 122.4 c 209.5 d |
0.0 a 68.0 b 121.9 c 221.2 d |
0.0 a 72.0 b 117.7 c 225.1 d |
0.0 a 59.3 b 123.9 c 219.5 d |
0.0 a 72.2 b 121.5 c 232.7 d |
0.0 a 66.7 b 119.2 c 219.2 d |
0.0 a 70.3 b 120.0 c 224.9 d |
0.0 a 71.5 b 117.9 c 227.4 d |
0.0 a 75.1 b |
0.0 a 72.0 b 115.1 c |
0.0 a 71.5 b 117.9 c |
||||
mPW1PW91 | 0.0 a 20.7 b 117.7 c 78.3 d |
0.0 a 55.0 b 127.4 c 218.1 d |
0.0 a 55.1 b 131.8 c 222.5 d |
0.0 a 70.0 b 121.0 c 249.4 d |
0.0 a 57.8 b 118.9 c 203.1 d |
0.0 a 69.3 b 118.5 c 215.1 d |
0.0 a 73.4 b 114.5 c 219.5 d |
0.0 a 60.1 b 120.3 c 212.5 d |
0.0 a 73.3 b 121.7 c 229.9 d |
0.0 a 67.9 b 119.7 c 217.0 d |
0.0 a 71.4 b 116.3 c 218.7 d |
0.0 a 72.6 b 114.4 c 221.0 d |
0.0 a 76.3 b |
0.0 a 72.6 b 114.4 c |
|||||
M06-2X | NC NC NC |
NC NC NC |
NC NC |
0.0 a 66.4 b 113.7 c |
NC NC |
NC NC |
|||||||||||||
PBEPBE | 0.0 a 13.1 b 124.9 c 100.6 d |
0.0 a 47.2 b 129.8 c 225.8 d |
0.0 a 47.2 b 129.8 c 225.8 d |
0.0 a 61.8 b 121.7 c 250.7 d |
0.0 a 52.7 b 120.4 c 211.4 d |
0.0 a 63.5 b 120.0 c 222.6 d |
0.0 a 69.5 b 116.4 c 228.7 d |
0.0 a 56.8 b 123.5 c 223.8 d |
0.0 a 69.2 b 120.9 c 236.7 d |
0.0 a 62.5 b 117.0 c 219.7 d |
0.0 a 69.2 b |
0.0 a 82.6 b 118.2 c 227.1 d |
0.0 a 69.0 b 116.9 c 230.8 d |
0.0 a 72.7 b |
0.0 a 70.2 b 113.8 c |
0.0 a 69.0 b 116.9 c |
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PBEPBEultrafine | 0.0 a 52.7 b 120.4 c 211.4 d |
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PBE1PBE | 0.0 a 58.7 b 123.3 c 206.7 d |
||||||||||||||||||
HSEh1PBE | 0.0 a 55.0 b 131.6 c 224.1 d |
0.0 a 58.1 b 122.8 c 208.8 d |
0.0 a 73.8 b 118.2 c 225.2 d |
0.0 a 73.0 b 118.4 c 226.9 d |
|||||||||||||||
TPSSh | 0.0 a 43.2 b 119.1 c 193.6 d |
0.0 a 57.8 b 114.4 c 207.9 d |
0.0 a 52.2 b 115.7 c 201.5 d |
0.0 a 57.0 b 114.1 c 208.7 d |
|||||||||||||||
wB97X-D | 0.0 a 57.4 b 134.0 c 230.5 d |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
|||||||||||
B97D3 | 0.0 a 45.6 b 129.3 c 234.4 d |
0.0 a 49.9 b 118.9 c 220.4 d |
0.0 a 65.8 b 114.3 c 236.4 d |
0.0 a 65.9 b 118.7 c 244.2 d |
0.0 a 65.4 b 112.7 c 238.0 d |
0.0 a 66.2 b 114.2 c 243.2 d |
0.0 a 65.2 b 115.1 c 239.1 d |
0.0 a 66.2 b 112.1 c 237.6 d |
0.0 a 66.3 b 112.2 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 18.0 b 104.3 c 112.9 d |
0.0 a 48.8 b 129.5 c 245.8 d |
NC NC NC |
0.0 a 69.2 b 119.7 c 279.1 d |
0.0 a 60.1 b 125.8 c 227.6 d |
0.0 a 67.9 b 124.4 c 235.3 d |
0.0 a 62.3 b 129.9 c 233.5 d |
0.0 a 75.7 b 123.5 c 244.0 d |
0.0 a 69.5 b 124.5 c 232.8 d |
0.0 a 70.6 b 118.7 c 239.3 d |
0.0 a 73.6 b 123.9 c 245.7 d |
0.0 a 73.4 b 120.0 c 235.1 d |
0.0 a 75.9 b 113.6 c |
0.0 a 73.7 b 117.0 c |
0.0 a 73.4 b 120.0 c |
|||
MP2=FULL | NC NC |
0.0 a 48.8 b 129.5 c 245.8 d |
NC NC |
NC NC |
0.0 a 60.1 b 126.3 c 227.7 d |
0.0 a 68.0 b 125.0 c 235.5 d |
0.0 a 71.4 b 119.8 c 238.1 d |
0.0 a 63.1 b 130.5 c 234.2 d |
0.0 a 76.3 b 123.9 c 244.4 d |
0.0 a 72.3 b 127.4 c 235.6 d |
0.0 a 73.6 b 124.3 c 246.0 d |
0.0 a 73.8 b 120.8 c 235.4 d |
0.0 a 75.1 b 117.6 c |
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MP3 | 0.0 a 63.2 b 212.0 d |
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MP3=FULL | 0.0 a 63.2 b 119.9 c 212.1 d |
0.0 a 72.7 b 113.9 c 220.9 d |
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MP4 | NC NC |
0.0 a 55.9 b 122.1 c 225.1 d |
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B2PLYP | 0.0 a 53.1 b 121.9 c 219.8 d |
0.0 a 62.8 b 119.5 c |
0.0 a 67.9 b 117.7 c 236.7 d |
0.0 a 68.6 b 114.5 c |
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B2PLYP=FULLultrafine | 0.0 a 53.2 b 122.0 c |
0.0 a 67.4 b 120.1 c |
0.0 a 68.0 b 117.9 c |
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Configuration interaction | CID | NC NC |
NC NC |
NC NC |
0.0 a 84.9 b 123.0 c 213.1 d |
NC NC |
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CISD | NC NC |
NC NC |
NC NC |
0.0 a 84.0 b 123.4 c 214.0 d |
NC NC |
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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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 70.5 b 120.4 c 224.6 d |
NC NC |
NC NC |
0.0 a 58.2 b 119.5 c 218.7 d |
0.0 a 65.0 b 117.7 c 224.5 d |
0.0 a 68.0 b 112.8 c 226.6 d |
0.0 a 60.2 b 123.1 c 223.8 d |
0.0 a 71.3 b 116.4 c |
0.0 a 66.5 b 118.9 c |
NC NC |
0.0 a 70.1 b 114.3 c |
0.0 a 70.3 b 111.6 c |
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QCISD(T) | NC NC |
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Coupled Cluster | CCD | NC NC |
NC NC |
NC NC |
0.0 a 61.1 b 118.4 c 213.1 d |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||||
CCSD | 0.0 a 59.1 b 119.2 c 216.5 d |
0.0 a 67.3 b 118.7 c |
0.0 a 70.7 b 114.2 c |
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CCSD=FULL | 0.0 a 59.1 b 119.7 c |
0.0 a 70.2 b 121.8 c |
0.0 a 71.0 b 115.1 c |
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CCSD(T) | NC NC |
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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 | 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 71.5 b 102.4 c 230.3 d |
0.0 a 55.1 b 116.0 c 194.4 d |
0.0 a 74.1 b 101.9 c 232.3 d |
0.0 a 59.3 b 115.6 c 205.9 d |
0.0 a 77.6 b 105.8 c 244.5 d |
0.0 a 77.7 b 106.1 c 244.7 d |
0.0 a 69.8 b 117.2 c 229.8 d |
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density functional | B1B95 | 0.0 a 65.7 b 112.1 c |
0.0 a 56.8 b 119.1 c |
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B3LYP | 0.0 a 60.2 b 107.3 c 219.5 d |
0.0 a 51.2 b 113.6 c 195.4 d |
0.0 a 61.2 b 104.6 c 221.5 d |
0.0 a 54.5 b 112.0 c 205.1 d |
0.0 a 66.2 b 110.2 c 235.8 d |
0.0 a 65.9 b 110.5 c 236.2 d |
0.0 a 67.5 b 114.4 c 235.9 d |
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PBEPBE | 0.0 a 70.3 b 115.6 c 231.5 d |
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Moller Plesset perturbation | MP2 | 0.0 a 65.1 b 107.5 c 249.8 d |
0.0 a 58.9 b 121.3 c 210.2 d |
0.0 a 65.5 b 105.4 c 252.0 d |
0.0 a 61.7 b 120.0 c 219.2 d |
0.0 a 68.5 b 109.9 c 263.8 d |
0.0 a 68.7 b 110.1 c 264.0 d |
0.0 a 73.9 b 118.6 c 234.4 d |
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.