IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)
Isomers of CH3O
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH2OH | 2597435 | Hydroxymethyl radical | 0.0 | |
b | CH3O | 2143682 | Methoxy radical | 38.0 |
semi-empirical | AM1 | -136.9 b |
---|---|---|
PM3 | 0.0 a -33.8 b |
|
composite | G1 | 0.0 a 34.4 b |
G2MP2 | 0.0 a 38.6 b |
|
G2 | 0.0 a 36.2 b |
|
G3 | 0.0 a 37.2 b |
|
G3B3 | 0.0 a 34.5 b |
|
G3MP2 | 0.0 a 37.4 b |
|
G4 | 0.0 a 33.0 b |
|
CBS-Q | 0.0 a | |
molecular mechanics | MM3 | 0.0 a 3.3 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a | 0.0 a -46.0 b |
0.0 a -46.0 b |
0.0 a | 0.0 a -32.1 b |
0.0 a -18.3 b |
0.0 a -11.9 b |
0.0 a -30.3 b |
0.0 a | 0.0 a -14.6 b |
0.0 a -7.6 b |
0.0 a -13.3 b |
0.0 a -16.1 b |
0.0 a -9.6 b |
0.0 a | 0.0 a -9.4 b |
0.0 a | 0.0 a | 0.0 a -9.6 b |
0.0 a -7.9 b |
ROHF | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
density functional | LSDA | 0.0 a -17.2 b |
0.0 a | 0.0 a | 0.0 a 11.0 b |
0.0 a 19.5 b |
0.0 a | 0.0 a | 0.0 a 21.7 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 40.7 b |
||||
BLYP | 0.0 a | 0.0 a -2.2 b |
0.0 a | 0.0 a -7.4 b |
0.0 a 2.5 b |
0.0 a 13.6 b |
0.0 a 19.7 b |
0.0 a 7.4 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 24.4 b |
0.0 a | 0.0 a 24.4 b |
||||||
B1B95 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 24.7 b |
|||||
B3LYP | 0.0 a | 0.0 a -6.8 b |
0.0 a -6.8 b |
0.0 a -9.1 b |
0.0 a 2.3 b |
0.0 a 13.7 b |
0.0 a 19.6 b |
0.0 a 5.7 b |
0.0 a | 0.0 a 18.8 b |
0.0 a | 0.0 a 21.1 b |
0.0 a 18.6 b |
0.0 a 24.8 b |
0.0 a | 0.0 a 25.4 b |
0.0 a | 0.0 a | 0.0 a 24.8 b |
||
B3LYPultrafine | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 26.1 b |
|||||||||||
B3PW91 | 0.0 a | 0.0 a -3.6 b |
0.0 a -3.6 b |
0.0 a -6.5 b |
0.0 a 9.7 b |
0.0 a 17.6 b |
0.0 a 22.9 b |
0.0 a 7.3 b |
0.0 a | 0.0 a 22.9 b |
0.0 a | 0.0 a 21.3 b |
0.0 a 27.3 b |
0.0 a | 0.0 a 27.3 b |
||||||
mPW1PW91 | 0.0 a | 0.0 a -4.4 b |
0.0 a | 0.0 a | 0.0 a 4.9 b |
0.0 a 16.8 b |
0.0 a 22.5 b |
0.0 a 5.9 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 19.9 b |
0.0 a 26.2 b |
0.0 a | 0.0 a | 0.0 a 26.2 b |
|||||
M06-2X | 0.0 a | 0.0 a | 0.0 a 3.4 b |
0.0 a | 0.0 a 9.4 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||
PBEPBE | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 28.0 b |
||||
PBEPBEultrafine | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||
PBE1PBE | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 4.0 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||
HSEh1PBE | 0.0 a | 0.0 a -6.1 b |
0.0 a | 0.0 a | 0.0 a 3.6 b |
0.0 a | 0.0 a 22.0 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 25.9 b |
0.0 a | 0.0 a | ||||||
TPSSh | 0.0 a | 0.0 a | 0.0 a | 0.0 a -1.8 b |
0.0 a | 0.0 a 15.2 b |
0.0 a | 0.0 a 13.6 b |
0.0 a | 0.0 a | 0.0 a 18.4 b |
0.0 a | 0.0 a | ||||||||
wB97X-D | 0.0 a -3.5 b |
0.0 a 7.1 b |
0.0 a 24.9 b |
0.0 a 24.5 b |
0.0 a 24.0 b |
0.0 a 24.9 b |
0.0 a 27.2 b |
0.0 a 28.9 b |
|||||||||||||
B97D3 | 0.0 a 0.1 b |
0.0 a 6.2 b |
0.0 a 22.7 b |
0.0 a 23.7 b |
0.0 a 27.6 b |
0.0 a 23.7 b |
0.0 a 26.5 b |
0.0 a 28.0 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a | 0.0 a 1.3 b |
0.0 a 1.3 b |
0.0 a 7.4 b |
0.0 a 26.1 b |
0.0 a 36.2 b |
b |
0.0 a 26.9 b |
0.0 a | 0.0 a 45.5 b |
0.0 a 45.6 b |
0.0 a 41.3 b |
0.0 a 53.9 b |
0.0 a | 0.0 a 52.8 b |
0.0 a | 0.0 a | 0.0 a 53.9 b |
||
MP2=FULL | 0.0 a | 0.0 a 1.4 b |
0.0 a | 0.0 a | 0.0 a 26.2 b |
0.0 a 36.2 b |
0.0 a 45.4 b |
0.0 a 27.1 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 41.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||
ROMP2 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||
MP3 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||||
MP3=FULL | 0.0 a 5.7 b |
0.0 a 22.1 b |
0.0 a | 0.0 a | 0.0 a | ||||||||||||||||
MP4 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||
MP4=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
B2PLYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 31.8 b |
0.0 a | 0.0 a | ||||||
B2PLYP=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||
Configuration interaction | CID | 0.0 a | 0.0 a | 0.0 a | 0.0 a 2.1 b |
0.0 a 2.6 b |
|||||||||||||||
CISD | 0.0 a | 0.0 a | 0.0 a | 0.0 a 1.2 b |
b |
0.0 a | |||||||||||||||
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-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -10.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 17.7 b |
0.0 a 23.4 b |
0.0 a 3.1 b |
0.0 a 21.7 b |
0.0 a | 0.0 a | 0.0 a 20.4 b |
0.0 a | 0.0 a | 0.0 a | ||||||
QCISD(T) | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
QCISD(T)=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
QCISD(TQ) | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||||
QCISD(TQ)=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||||
Coupled Cluster | CCD | 0.0 a | 0.0 a | 0.0 a | 0.0 a 6.4 b |
0.0 a | 0.0 a | 0.0 a 6.7 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||
CCSD | 0.0 a 5.1 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||
CCSD=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
CCSD(T) | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||
CCSD(T)=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||||
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-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 -43.6 b |
0.0 a -31.8 b |
0.0 a -41.8 b |
0.0 a -29.0 b |
0.0 a | 0.0 a | 0.0 a -8.1 b |
||
density functional | B1B95 | 0.0 a | 0.0 a 11.5 b |
|||||||
B3LYP | 0.0 a -5.4 b |
0.0 a 4.7 b |
0.0 a | 0.0 a 4.7 b |
0.0 a | 0.0 a 1.8 b |
0.0 a 25.6 b |
|||
PBEPBE | 0.0 a 29.1 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 12.8 b |
0.0 a 31.0 b |
0.0 a | 0.0 a 32.7 b |
0.0 a 19.4 b |
0.0 a 19.4 b |
0.0 a 55.7 b |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | b |
b |
b |
b |
b |
0.0 a 54.3 b |
MP2FC// B3LYP/6-31G* | b |
b |
b |
b |
b |
0.0 a 54.1 b |
|
MP2FC// MP2FC/6-31G* | 0.0 a | 0.0 a 42.6 b |
0.0 a 66.5 b |
b |
0.0 a 66.5 b |
||
MP4// HF/6-31G* | 0.0 a 37.4 b |
||||||
MP4// B3LYP/6-31G* | 0.0 a 37.4 b |
||||||
MP4// MP2/6-31G* | 0.0 a | 0.0 a 37.8 b |
|||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 30.6 b |
0.0 a 21.9 b |
0.0 a 29.9 b |
0.0 a 28.0 b |
0.0 a 29.9 b |
|
CCSD(T)// HF/6-31G* | b |
b |
b |
b |
0.0 a 33.5 b |
||
CCSD// B3LYP/6-31G* | 0.0 a 29.6 b |
0.0 a 21.0 b |
0.0 a 29.2 b |
0.0 a 27.9 b |
0.0 a 29.2 b |
||
CCSD(T)// B3LYP/6-31G* | b |
b |
b |
0.0 a 33.0 b |
|||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a 32.2 b |
0.0 a 32.2 b |
|||||
CCSD// MP2FC/6-31G* | 0.0 a | 0.0 a 22.1 b |
0.0 a 41.4 b |
0.0 a 28.2 b |
0.0 a 41.4 b |
||
CCSD(T)// MP2FC/6-31G* | 0.0 a 24.0 b |
0.0 a 45.8 b |
0.0 a 30.7 b |
0.0 a 45.8 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.