IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of C3H8O2
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C3H8O2 | 57556 | Propylene glycol | ||
b | C3H8O2 | 109875 | Methane, dimethoxy- | ||
c | C3H8O2 | 504632 | 1,3-Propanediol | ||
d | C3H8O2 | 3031752 | Hydroperoxide, 1-methylethyl |
composite | G2 | NC NC |
---|---|---|
G3B3 | 0.0 a 18.6 c 223.1 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -28.4 b 5.0 c 61.6 d |
0.0 a 22.8 b 6.4 c 177.3 d |
0.0 a 22.8 b 6.4 c 177.3 d |
0.0 a 67.4 b 11.3 c 218.3 d |
0.0 a 29.3 b 13.5 c 229.2 d |
0.0 a 54.3 b 14.1 c 242.4 d |
0.0 a 62.3 b 14.1 c 251.7 d |
0.0 a 30.5 b 12.4 c 231.7 d |
0.0 a 59.0 b 13.4 c 247.3 d |
0.0 a 49.9 b 14.1 c 242.3 d |
0.0 a 55.8 b 20.9 c 253.5 d |
0.0 a 82.5 b 16.7 c 249.1 d |
0.0 a 55.4 b 12.6 c 240.9 d |
0.0 a 55.9 b 14.7 c 246.9 d |
0.0 a -97.7 b 15.2 c 253.9 d |
0.0 a 58.2 b 15.0 c 250.5 d |
0.0 a 55.9 b 14.7 c 246.9 d |
0.0 a 58.1 b 15.0 c 250.5 d |
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 |
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BLYP | 0.0 a -25.7 b 4.4 c 45.9 d |
0.0 a 4.4 b 10.3 c 130.2 d |
0.0 a 42.7 b 10.3 c 130.2 d |
0.0 a 67.9 b 12.9 c 152.8 d |
0.0 a 16.5 b 15.0 c 174.3 d |
0.0 a 61.6 b 15.2 c 184.8 d |
0.0 a 78.3 b 14.6 c 197.0 d |
0.0 a 51.2 b 13.8 c 180.6 d |
0.0 a 51.0 b 14.6 c 193.2 d |
0.0 a 35.3 b 13.7 c 188.1 d |
0.0 a 66.8 b 14.0 c 187.6 d |
0.0 a 72.8 b 14.8 c 194.9 d |
0.0 a 66.2 b 202.3 d |
0.0 a 72.8 b 14.8 c 194.9 d |
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B1B95 | 0.0 a -13.6 b 4.1 c 57.3 d |
0.0 a 65.5 b 10.5 c 155.8 d |
0.0 a 65.5 b 10.5 c 155.8 d |
0.0 a 94.6 b 12.5 c 184.6 d |
0.0 a 25.1 b 7.6 c 203.8 d |
0.0 a 79.2 b 16.0 c 213.1 d |
0.0 a 91.3 b 15.2 c 223.3 d |
0.0 a 36.2 b 14.4 c 207.6 d |
0.0 a 90.5 b 15.4 c 221.7 d |
0.0 a 73.8 b 215.1 d |
0.0 a 82.0 b 14.3 c 214.8 d |
0.0 a 85.0 b 6.9 c 223.0 d |
0.0 a 98.5 b 229.9 d |
0.0 a 85.0 b 6.9 c 223.0 d |
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B3LYP | 0.0 a -43.9 b 1.9 c 50.1 d |
0.0 a 14.8 b 8.3 c 146.1 d |
0.0 a 14.8 b 8.3 c 146.1 d |
0.0 a 47.3 b 11.8 c 174.5 d |
0.0 a 24.3 b 14.4 c 193.1 d |
0.0 a 46.5 b 14.8 c 204.2 d |
0.0 a 61.8 b 14.3 c 216.2 d |
0.0 a 31.5 b 13.0 c 199.3 d |
0.0 a 58.3 b 14.0 c 212.7 d |
0.0 a 43.7 b 13.6 c 206.6 d |
0.0 a 60.3 b 221.7 d |
0.0 a 86.6 b 14.9 c 216.6 d |
0.0 a 50.7 b 13.3 c 206.0 d |
0.0 a 57.6 b 14.6 c 213.8 d |
0.0 a 13.4 c 219.8 d |
0.0 a 62.6 b 14.7 c 218.9 d |
0.0 a 57.6 b 14.6 c 213.8 d |
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B3LYPultrafine | 0.0 a 24.3 b 193.1 d |
0.0 a 62.6 b 14.7 c 218.9 d |
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B3PW91 | 0.0 a -13.8 b 3.2 c 53.3 d |
0.0 a 29.1 b 9.0 c 153.4 d |
0.0 a 29.1 b 9.0 c 153.4 d |
0.0 a 58.5 b 12.2 c 181.8 d |
0.0 a 34.2 b 198.5 d |
0.0 a 56.9 b 15.2 c 210.0 d |
0.0 a 69.7 b 14.6 c 220.6 d |
0.0 a 39.4 b 13.3 c 205.3 d |
0.0 a 67.2 b 14.4 c 219.3 d |
0.0 a 54.3 b 14.3 c 211.8 d |
0.0 a 59.5 b 14.1 c 212.0 d |
0.0 a 65.9 b 15.0 c 218.7 d |
0.0 a 77.8 b 224.1 d |
0.0 a 65.9 b 15.0 c 218.7 d |
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mPW1PW91 | 0.0 a -11.2 b 2.5 c 55.0 d |
0.0 a 31.6 b 3.3 c 157.2 d |
0.0 a 70.8 b 8.5 c 157.1 d |
0.0 a 61.9 b 11.8 c 186.2 d |
0.0 a 36.0 b 202.0 d |
0.0 a 59.2 b 10.3 c 213.7 d |
0.0 a 71.9 b 9.9 c 224.4 d |
0.0 a 40.6 b 8.4 c 208.6 d |
0.0 a 68.9 b 14.4 c 223.0 d |
0.0 a 56.5 b 14.3 c 215.3 d |
0.0 a 61.4 b 9.0 c 215.7 d |
0.0 a 15.0 c 222.0 d |
0.0 a 79.8 b 227.7 d |
0.0 a 15.0 c 222.0 d |
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M06-2X | 0.0 a 22.1 b 6.7 c 168.0 d |
0.0 a 55.7 b 15.0 c 209.2 d |
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PBEPBE | 0.0 a -12.6 b 4.8 c 54.6 d |
0.0 a 61.6 b 10.8 c 142.4 d |
0.0 a 10.8 c 142.4 d |
0.0 a 13.3 c 164.3 d |
0.0 a 30.2 b 183.6 d |
0.0 a 52.4 b 15.9 c 194.6 d |
0.0 a 68.2 b 15.2 c 205.6 d |
0.0 a 37.2 b 14.4 c 190.5 d |
0.0 a 64.3 b 15.4 c 204.0 d |
0.0 a 50.2 b 14.7 c 197.1 d |
0.0 a 56.1 b 15.3 c 197.9 d |
0.0 a 64.1 b 15.6 c 203.8 d |
0.0 a 210.1 d |
0.0 a 64.1 b 15.6 c 203.8 d |
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PBEPBEultrafine | 0.0 a 30.3 b 15.8 c 183.6 d |
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PBE1PBE | 0.0 a 60.5 b 13.8 c 201.2 d |
||||||||||||||||||
HSEh1PBE | 0.0 a 68.9 b 6.1 c 154.8 d |
0.0 a 60.0 b 13.7 c 200.7 d |
0.0 a 96.9 b 15.9 c 225.4 d |
0.0 a 88.8 b 15.1 c 221.6 d |
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TPSSh | 0.0 a 13.6 b 14.3 c 182.1 d |
0.0 a 47.7 b 13.7 c 204.0 d |
0.0 a 32.0 b 13.9 c 195.3 d |
0.0 a 43.3 b 14.3 c 202.3 d |
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wB97X-D | 0.0 a 34.0 b 8.1 c 157.9 d |
0.0 a 37.0 b 14.0 c 203.5 d |
0.0 a 73.3 b 14.9 c 227.3 d |
0.0 a 69.9 b 14.3 c 224.1 d |
0.0 a 73.0 b 14.0 c 225.8 d |
0.0 a 73.3 b 14.9 c 227.3 d |
0.0 a 67.7 b 14.9 c 223.5 d |
0.0 a 72.0 b 15.5 c 228.0 d |
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B97D3 | 0.0 a 19.8 b 10.1 c 142.8 d |
0.0 a 27.9 b 15.2 c 187.3 d |
0.0 a 64.4 b 14.8 c 209.3 d |
0.0 a 61.5 b 14.9 c 207.5 d |
0.0 a 63.2 b 15.6 c 215.1 d |
0.0 a 66.2 b 14.5 c 209.4 d |
0.0 a 60.1 b 15.0 c 207.5 d |
NC 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 | ||
Moller Plesset perturbation | MP2 | 0.0 a -35.5 b 5.5 c 48.9 d |
0.0 a 27.0 b 10.1 c 147.6 d |
0.0 a 27.0 b 10.1 c 147.7 d |
0.0 a 70.8 b 14.7 c 178.9 d |
0.0 a 47.5 b 16.7 c 210.7 d |
0.0 a 65.3 b 16.6 c 220.9 d |
0.0 a 50.3 b 16.3 c 215.7 d |
0.0 a 71.8 b 3.9 c 224.0 d |
0.0 a 66.0 b 16.5 c 229.2 d |
0.0 a 105.5 b 17.9 c 234.9 d |
0.0 a 73.5 b 14.4 c 224.6 d |
NC NC |
||||||
MP2=FULL | 0.0 a 47.3 b 16.8 c 211.4 d |
0.0 a 65.0 b 16.7 c 221.4 d |
0.0 a 77.0 b 16.7 c 233.3 d |
NC NC NC |
0.0 a 72.7 b 4.0 c 224.7 d |
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MP3 | 0.0 a 50.3 b 2077.0 c 211.1 d |
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MP3=FULL | 0.0 a 50.0 b 16.0 c 211.8 d |
0.0 a 74.9 b 15.8 c 231.7 d |
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B2PLYP | 0.0 a 57.4 b 14.8 c 198.6 d |
0.0 a 64.2 b 15.4 c 220.5 d |
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B2PLYP=FULLultrafine | 0.0 a 31.7 b 15.3 c 199.3 d |
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Configuration interaction | CID | 0.0 a 68.3 b 15.4 c 221.9 d |
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CISD | 0.0 a 67.3 b 15.5 c 220.6 d |
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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 63.1 b 9.4 c 141.3 d |
NC NC |
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Coupled Cluster | CCD | 0.0 a 47.6 b 15.7 c 210.1 d |
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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 76.7 b 15.0 c 221.9 d |
0.0 a 30.8 b 12.1 c 232.2 d |
0.0 a 77.1 b 11.0 c 218.5 d |
0.0 a 39.1 b 13.6 c 234.4 d |
0.0 a 78.5 b 10.8 c 219.0 d |
0.0 a 79.0 b 10.9 c 219.0 d |
0.0 a 58.7 b 14.9 c 250.1 d |
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density functional | B1B95 | 0.0 a 99.4 b 192.5 d |
0.0 a 25.4 c 212.5 d |
|||||||
B3LYP | 0.0 a 53.2 b 8.4 c 175.2 d |
0.0 a 20.6 b 2.9 c 187.3 d |
0.0 a 57.6 b 10.3 c 176.6 d |
0.0 a 37.4 b 13.9 c 198.2 d |
0.0 a 63.8 b 13.9 c 184.2 d |
0.0 a 61.7 b 12.2 c 182.3 d |
0.0 a 61.9 b 14.8 c 218.2 d |
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PBEPBE | 0.0 a 68.3 b 15.7 c 207.8 d |
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Moller Plesset perturbation | MP2 | 0.0 a 72.1 b 8.9 c 179.1 d |
NC NC NC |
0.0 a 80.2 b 13.6 c 184.9 d |
0.0 a 59.7 b 17.3 c 215.1 d |
0.0 a 79.6 b 12.3 c 183.5 d |
0.0 a 80.1 b 12.4 c 183.3 d |
0.0 a 81.0 b 16.5 c 238.9 d |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 2165.1 b 228.8 d |
0.0 a 2680.6 b 268.7 d |
0.0 a 2680.6 b 268.7 d |
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MP2FC// B3LYP/6-31G* | 0.0 a 226.0 d |
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MP2FC// MP2FC/6-31G* | 0.0 a 2330.9 b |
0.0 a 104.7 b |
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MP4// HF/6-31G* | 0.0 a 221.7 d |
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Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 221.2 d |
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CCSD(T)// HF/6-31G* | 0.0 a 2354.3 b 216.7 d |
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CCSD// MP2FC/6-31G* | 0.0 a 95.9 b |
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CCSD(T)// MP2FC/6-31G* | 0.0 a 97.7 b |
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.