IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of C3H8O
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH3CHOHCH3 | 67630 | Isopropyl alcohol | 0.0 | |
b | C3H7OH | 71238 | 1-Propanol | 17.3 | |
c | CH3OC2H5 | 540670 | Ethane, methoxy- | 55.0 |
composite | G2 | NC NC |
---|---|---|
G3 | NC NC |
|
G3B3 | NC NC |
|
G4 | NC NC |
|
CBS-Q | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 11.1 b -1.8 c |
0.0 a 14.4 b 30.2 c |
0.0 a 14.4 b 30.2 c |
0.0 a 16.1 b 48.3 c |
0.0 a 14.4 b 29.2 c |
0.0 a 14.8 b 41.6 c |
0.0 a 14.4 b 44.9 c |
0.0 a 14.0 b 29.3 c |
0.0 a 14.5 b 43.7 c |
0.0 a 14.4 b 39.0 c |
0.0 a 14.9 b |
0.0 a 14.0 b 43.1 c |
0.0 a 14.2 b 41.9 c |
0.0 a 14.0 b 41.5 c |
0.0 a 14.0 b 49.0 c |
0.0 a 13.7 b 42.3 c |
0.0 a 14.0 b 41.5 c |
0.0 a 13.6 b 42.3 c |
density functional | BLYP | 0.0 a 12.5 b -18.8 c |
0.0 a 16.5 b 15.5 c |
0.0 a 16.5 b 15.5 c |
0.0 a 18.3 b 29.8 c |
0.0 a 16.4 b 20.0 c |
0.0 a 16.4 b 30.8 c |
0.0 a 16.0 b 40.3 c |
0.0 a 16.0 b 25.4 c |
0.0 a 16.4 b 38.6 c |
0.0 a 15.4 b 29.6 c |
NC NC |
0.0 a 16.2 b 33.2 c |
0.0 a 15.5 b 38.2 c |
0.0 a 15.0 b |
0.0 a 15.7 b 38.2 c |
|||
B1B95 | 0.0 a 8.9 b -11.1 c |
0.0 a 20.0 b 33.5 c |
0.0 a 20.0 b 33.5 c |
0.0 a 18.7 b 50.0 c |
0.0 a 12.9 b 30.0 c |
0.0 a 17.0 b 72.6 c |
0.0 a 16.3 b 52.6 c |
0.0 a 16.9 b 37.6 c |
0.0 a 17.4 b 51.8 c |
0.0 a 16.2 b 43.1 c |
NC NC |
0.0 a 17.1 b 45.9 c |
0.0 a 11.4 b 45.8 c |
0.0 a 15.4 b 52.6 c |
0.0 a 15.8 b 47.7 c |
0.0 a 11.4 b |
|||
B3LYP | 0.0 a 12.2 b -12.9 c |
0.0 a 16.3 b 22.3 c |
0.0 a 16.3 b 22.3 c |
0.0 a 18.1 b 37.2 c |
0.0 a 16.2 b 24.7 c |
0.0 a 16.4 b 35.9 c |
0.0 a 16.0 b 43.9 c |
0.0 a 15.7 b 28.9 c |
0.0 a 16.2 b 42.6 c |
0.0 a 15.4 b 34.3 c |
0.0 a 15.8 b |
0.0 a 15.8 b 44.4 c |
0.0 a 16.0 b 37.9 c |
0.0 a 15.5 b 41.8 c |
0.0 a 14.9 b 48.9 c |
0.0 a 15.0 b 44.2 c |
0.0 a 15.7 b 41.8 c |
||
B3LYPultrafine | NC NC |
0.0 a 16.3 b 24.8 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a 15.2 b 44.3 c |
|||||||||
B3PW91 | 0.0 a 11.9 b -8.5 c |
0.0 a 16.7 b 30.3 c |
0.0 a 16.7 b 30.3 c |
0.0 a 18.1 b 43.2 c |
0.0 a 16.1 b 30.1 c |
0.0 a 16.3 b 41.6 c |
0.0 a 15.7 b 48.2 c |
0.0 a 15.5 b 33.1 c |
0.0 a 16.0 b 47.3 c |
0.0 a 15.3 b 39.8 c |
NC NC |
0.0 a 15.8 b 42.6 c |
0.0 a 15.4 b 46.1 c |
0.0 a 15.2 b |
0.0 a 14.8 b 48.0 c |
0.0 a 15.2 b 46.1 c |
|||
mPW1PW91 | 0.0 a 12.0 b -6.7 c |
0.0 a 12.4 b 28.0 c |
0.0 a 16.7 b 32.3 c |
0.0 a 18.2 b 45.3 c |
0.0 a 12.1 b 27.4 c |
0.0 a 12.3 b 39.1 c |
0.0 a 12.1 b 45.8 c |
0.0 a 11.7 b 30.0 c |
0.0 a 16.2 b 48.5 c |
0.0 a 15.5 b 41.3 c |
NC NC |
0.0 a 11.7 b 39.7 c |
0.0 a 11.7 b 43.3 c |
0.0 a 15.5 b 53.2 c |
NC NC |
0.0 a 11.7 b 47.3 c |
|||
M06-2X | NC NC |
NC NC |
0.0 a 16.5 b 29.3 c |
NC NC |
0.0 a 16.4 b 30.4 c |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a 15.6 b 40.0 c |
0.0 a 16.7 b |
NC NC |
NC NC |
0.0 a 16.0 b 46.1 c |
NC NC |
0.0 a 16.2 b 48.0 c |
|||
PBEPBE | 0.0 a 12.7 b -12.8 c |
0.0 a 17.3 b 25.6 c |
0.0 a 17.4 b 25.6 c |
0.0 a 19.1 b 38.9 c |
0.0 a 17.0 b 27.8 c |
0.0 a 17.1 b 39.1 c |
0.0 a 17.1 b 47.8 c |
0.0 a 16.7 b 32.0 c |
0.0 a 17.2 b 46.0 c |
0.0 a 16.1 b 37.7 c |
0.0 a 16.4 b |
NC NC |
0.0 a 16.9 b 40.5 c |
0.0 a 16.4 b 45.5 c |
0.0 a 16.0 b 51.7 c |
0.0 a 16.3 b 48.4 c |
0.0 a 16.7 b 45.4 c |
||
PBEPBEultrafine | NC NC |
0.0 a 17.1 b 27.8 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||||||
PBE1PBE | NC NC |
NC NC |
NC NC |
NC NC |
0.0 a 16.5 b 32.5 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||
HSEh1PBE | NC NC |
0.0 a 16.8 b |
NC NC |
NC NC |
0.0 a 16.6 b 32.1 c |
NC NC |
0.0 a 16.8 b 50.5 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a 16.1 b |
NC NC |
NC NC |
||||
TPSSh | NC NC |
NC NC |
NC NC |
0.0 a 15.6 b 19.6 c |
NC NC |
0.0 a 15.5 b 37.0 c |
NC NC |
0.0 a 14.7 b |
NC NC |
NC NC |
0.0 a 14.9 b 34.5 c |
NC NC |
NC NC |
||||||
wB97X-D | 0.0 a 17.0 b 35.6 c |
0.0 a 16.7 b 33.7 c |
0.0 a 17.1 b 51.6 c |
0.0 a 16.6 b 50.2 c |
0.0 a 16.6 b 51.3 c |
0.0 a 17.1 b 51.6 c |
0.0 a 16.3 b 48.5 c |
0.0 a 16.5 b 50.5 c |
|||||||||||
B97D3 | 0.0 a 17.7 b 27.0 c |
0.0 a 17.1 b 28.0 c |
0.0 a 16.8 b 46.9 c |
0.0 a 17.2 b 45.5 c |
0.0 a 16.3 b 46.2 c |
0.0 a 16.6 b 47.5 c |
0.0 a 16.3 b 44.4 c |
0.0 a 15.8 b 47.0 c |
0.0 a 15.9 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 11.9 b -4.0 c |
0.0 a 17.4 b 32.7 c |
0.0 a 17.4 b 32.7 c |
0.0 a 20.1 b 52.8 c |
0.0 a 19.0 b |
0.0 a 18.3 b 49.9 c |
NC NC |
0.0 a 19.2 b |
0.0 a 18.0 b 59.3 c |
0.0 a 18.1 b 50.8 c |
0.0 a 18.6 b 56.5 c |
0.0 a 17.2 b 53.8 c |
0.0 a 17.8 b 56.2 c |
0.0 a 18.4 b 62.9 c |
0.0 a 18.2 b |
|||
MP2=FULL | NC NC |
0.0 a 17.4 b 32.8 c |
NC NC |
NC NC |
0.0 a 19.1 b 40.9 c |
0.0 a 18.5 b 49.8 c |
0.0 a 19.1 b 56.2 c |
0.0 a 19.3 b 43.8 c |
0.0 a 18.1 b 59.8 c |
0.0 a 18.6 b |
NC NC |
0.0 a 17.3 b 53.8 c |
0.0 a 18.2 b 57.4 c |
NC NC |
0.0 a 19.0 b |
||||
MP3 | 0.0 a 19.0 b 41.2 c |
0.0 a 18.2 b 20.3 c |
|||||||||||||||||
MP3=FULL | 0.0 a 19.2 b 41.1 c |
0.0 a 53.7 c |
|||||||||||||||||
MP4 | 0.0 a 28.5 c |
NC NC |
|||||||||||||||||
B2PLYP | NC NC |
NC NC |
NC NC |
NC NC |
0.0 a 17.2 b 30.4 c |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a 16.5 b 40.2 c |
NC NC |
NC NC |
0.0 a 16.6 b 46.7 c |
NC NC |
0.0 a 49.1 c |
||||
B2PLYP=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 |
|||||
B2PLYP=FULLultrafine | 0.0 a 17.3 b |
0.0 a 16.7 b |
|||||||||||||||||
Configuration interaction | CID | NC NC |
NC NC |
NC NC |
0.0 a 17.2 b 37.1 c |
NC NC |
|||||||||||||
CISD | NC NC |
NC NC |
NC NC |
0.0 a 17.3 b 36.5 c |
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 16.2 b 29.7 c |
NC NC |
NC NC |
0.0 a 17.9 b |
0.0 a 17.1 b 45.5 c |
NC NC |
NC NC |
NC NC |
0.0 a 17.1 b 46.2 c |
NC NC |
0.0 a 16.1 b 48.1 c |
0.0 a 16.7 b 51.0 c |
NC NC |
|||||
QCISD(T) | NC NC |
||||||||||||||||||
QCISD(T)=FULL | NC NC |
||||||||||||||||||
Coupled Cluster | CCD | NC NC |
NC NC |
NC NC |
0.0 a 17.5 b |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||
CCSD | 0.0 a 17.7 b 38.6 c |
0.0 a 16.9 b 46.7 c |
NC NC |
NC NC |
NC NC |
||||||||||||||
CCSD=FULL | 0.0 a 17.9 b 38.5 c |
0.0 a 17.5 b 49.7 c |
NC NC |
NC NC |
NC NC |
||||||||||||||
CCSD(T) | NC NC |
NC NC |
|||||||||||||||||
CCSD(T)=FULL | 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 | 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 14.2 b 48.8 c |
0.0 a 13.1 b 29.6 c |
0.0 a 15.8 b 50.8 c |
0.0 a 14.5 b 32.8 c |
0.0 a 14.9 b 51.9 c |
0.0 a 14.9 b 52.1 c |
0.0 a 13.8 b 42.7 c |
||
density functional | B3LYP | 0.0 a 15.1 b 41.3 c |
0.0 a 14.0 b 29.3 c |
0.0 a 17.3 b 41.2 c |
0.0 a 16.1 b 31.1 c |
0.0 a 17.5 b 44.2 c |
0.0 a 17.5 b 44.1 c |
0.0 a 15.5 b 43.9 c |
||
PBEPBE | 0.0 a 16.4 b 47.6 c |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 17.6 b 54.9 c |
0.0 a 17.4 b 43.3 c |
0.0 a 20.3 b 57.4 c |
0.0 a 20.2 b 47.9 c |
0.0 a 19.8 b 57.5 c |
0.0 a 19.9 b 57.8 c |
0.0 a 17.9 b 57.6 c |
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.