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IV.A.4. (XIV.F.)

Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)

Isomers of CH3O

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a CH3O 2143682 Methoxy radical 39.1 sketch of Methoxy radical
b CH2OH 2597435 Hydroxymethyl radical 0.0 sketch of Hydroxymethyl radical
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 35.3 a
0.0 b
G2MP2 39.4 a
0.0 b
G2 37.0 a
0.0 b
G3 38.0 a
0.0 b
G3B3 35.4 a
0.0 b
G3MP2 38.2 a
0.0 b
Methods with standard basis sets
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
hartree fock HF -114.1 a
0.0 b 		-45.1 a
0.0 b 		-45.1 a
0.0 b 		  -31.3 a
0.0 b 		-17.5 a
0.0 b 		-11.0 a
0.0 b 		-29.5 a
0.0 b 		-12.4 a
0.0 b 		-13.7 a
0.0 b 		-6.7 a
0.0 b 		-12.4 a
0.0 b 		-15.3 a
0.0 b 		-8.7 a
0.0 b 		-6.9 a
0.0 b 		-8.5 a
0.0 b 		-6.9 a
0.0 b 		-6.1 a
0.0 b 		-8.7 a
0.0 b
ROHF         -29.6 a
0.0 b 		                           
density functional LSDA -16.6 a
0.0 b 		19.1 a
0.0 b 		19.1 a
0.0 b 		12.4 a
0.0 b 		20.1 a
0.0 b 		30.9 a
0.0 b 		36.3 a
0.0 b 		22.2 a
0.0 b 		38.6 a
0.0 b 		35.1 a
0.0 b 		    36.4 a
0.0 b 		41.2 a
0.0 b 		  41.1 a
0.0 b 		    41.2 a
0.0 b
SVWN   19.1 a
0.0 b 		    20.2 a
0.0 b 		  36.4 a
0.0 b 		                       
BLYP -37.3 a
0.0 b 		-1.3 a
0.0 b 		  -6.3 a
0.0 b 		3.5 a
0.0 b 		14.4 a
0.0 b 		20.5 a
0.0 b 		8.1 a
0.0 b 		22.7 a
0.0 b 		19.3 a
0.0 b 		      25.2 a
0.0 b 		  26.7 a
0.0 b 		    25.2 a
0.0 b
B1B95   -4.8 a
0.0 b 		-4.8 a
0.0 b 		-8.0 a
0.0 b 		3.3 a
0.0 b 		15.7 a
0.0 b 		21.7 a
0.0 b 		6.0 a
0.0 b 		22.5 a
0.0 b 		20.4 a
0.0 b 		    19.9 a
0.0 b 		25.5 a
0.0 b 		  25.8 a
0.0 b 		    25.5 a
0.0 b
B3LYP -52.3 a
0.0 b 		-5.7 a
0.0 b 		-5.7 a
0.0 b 		-7.9 a
0.0 b 		3.2 a
0.0 b 		14.7 a
0.0 b 		20.6 a
0.0 b 		6.5 a
0.0 b 		22.1 a
0.0 b 		19.7 a
0.0 b 		27.1 a
0.0 b 		22.2 a
0.0 b 		19.4 a
0.0 b 		25.9 a
0.0 b 		27.0 a
0.0 b 		26.4 a
0.0 b 		27.2 a
0.0 b 		28.2 a
0.0 b 		25.9 a
0.0 b
B3LYPultrafine         2.1 a
0.0 b 		                           
B3PW91 -54.3 a
0.0 b 		-2.6 a
0.0 b 		-2.6 a
0.0 b 		-5.2 a
0.0 b 		10.6 a
0.0 b 		18.5 a
0.0 b 		23.9 a
0.0 b 		8.1 a
0.0 b 		24.6 a
0.0 b 		23.9 a
0.0 b 		    22.3 a
0.0 b 		28.4 a
0.0 b 		  27.9 a
0.0 b 		    28.4 a
0.0 b
mPW1PW91 -58.5 a
0.0 b 		-3.2 a
0.0 b 		-4.8 a
0.0 b 		-8.0 a
0.0 b 		5.9 a
0.0 b 		17.7 a
0.0 b 		23.5 a
0.0 b 		6.7 a
0.0 b 		23.4 a
0.0 b 		21.4 a
0.0 b 		    20.8 a
0.0 b 		27.2 a
0.0 b 		  27.0 a
0.0 b 		    27.2 a
0.0 b
M06-2X         10.4 a
0.0 b 		                           
PBEPBE -37.9 a
0.0 b 		2.1 a
0.0 b 		2.1 a
0.0 b 		-4.0 a
0.0 b 		7.1 a
0.0 b 		18.4 a
0.0 b 		24.4 a
0.0 b 		9.8 a
0.0 b 		25.7 a
0.0 b 		23.0 a
0.0 b 		30.1 a
0.0 b 		  22.8 a
0.0 b 		28.8 a
0.0 b 		  28.6 a
0.0 b 		30.7 a
0.0 b 		  28.8 a
0.0 b
PBEPBEultrafine         7.1 a
0.0 b 		                           
HSEh1PBE         4.4 a
0.0 b 		                           
Moller Plesset perturbation MP2FC -87.8 a
0.0 b 		2.0 a
0.0 b 		2.0 a
0.0 b 		8.2 a
0.0 b 		  36.9 a
0.0 b 		46.3 a
0.0 b 		27.6 a
0.0 b 		46.7 a
0.0 b 		46.2 a
0.0 b 		  46.5 a
0.0 b 		42.1 a
0.0 b 		54.8 a
0.0 b 		  53.7 a
0.0 b 		58.2 a
0.0 b 		  54.8 a
0.0 b
MP2FU   2.1 a
0.0 b 		    26.9 a
0.0 b 		36.9 a
0.0 b 		46.2 a
0.0 b 		27.9 a
0.0 b 		46.9 a
0.0 b 		      42.0 a
0.0 b 		           
PMP2         26.3 a
0.0 b 		  45.5 a
0.0 b 		                       
MP3         6.5 a
0.0 b 		                           
B2PLYP         7.9 a
0.0 b 		  27.0 a
0.0 b 		                       
Configuration interaction CID         2.9 a
0.0 b 		    3.3 a
0.0 b 		                     
CISD         2.0 a
0.0 b 		                           
Quadratic configuration interaction QCISD   -9.4 a
0.0 b 		      18.5 a
0.0 b 		24.3 a
0.0 b 		3.6 a
0.0 b 		        21.1 a
0.0 b 		           
Coupled Cluster CCD         7.2 a
0.0 b 		    7.5 a
0.0 b 		        21.3 a
0.0 b 		           
CCSD         5.7 a
0.0 b 		                           
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -42.7 a
0.0 b 		-31.0 a
0.0 b 		-40.9 a
0.0 b 		-28.2 a
0.0 b 		   
density functional B1B95 1.1 a
0.0 b 		12.4 a
0.0 b 		       
B3LYP -4.0 a
0.0 b 		5.3 a
0.0 b 		  5.1 a
0.0 b 		  3.4 a
0.0 b
Moller Plesset perturbation MP2FC 13.6 a
0.0 b 		31.7 a
0.0 b 		  33.4 a
0.0 b 		20.2 a
0.0 b 		20.2 a
0.0 b
Single point energy calculations (select basis sets)
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* 57.5 a
0.0 b 		43.1 a
0.0 b 		55.1 a
0.0 b 		53.7 a
0.0 b 		57.9 a
0.0 b 		55.1 a
0.0 b
MP2FC// B3LYP/6-31G* 57.1 a
0.0 b 		42.4 a
0.0 b 		54.9 a
0.0 b 		54.1 a
0.0 b 		58.1 a
0.0 b 		54.9 a
0.0 b
MP2FC// MP2FC/6-31G*   43.3 a
0.0 b 		67.2 a
0.0 b 		54.2 a
0.0 b 		  67.2 a
0.0 b
MP4// HF/6-31G* 39.7 a
0.0 b 		  38.3 a
0.0 b 		    38.3 a
0.0 b
MP4// B3LYP/6-31G*   25.6 a
0.0 b 		38.2 a
0.0 b 		    38.2 a
0.0 b
MP4// MP2/6-31G*     38.5 a
0.0 b 		    38.5 a
0.0 b
Coupled Cluster CCSD// HF/6-31G* 31.5 a
0.0 b 		22.7 a
0.0 b 		30.7 a
0.0 b 		28.9 a
0.0 b 		  30.7 a
0.0 b
CCSD(T)// HF/6-31G* 34.9 a
0.0 b 		24.4 a
0.0 b 		34.3 a
0.0 b 		31.0 a
0.0 b 		  34.3 a
0.0 b
CCSD// B3LYP/6-31G* 30.5 a
0.0 b 		21.8 a
0.0 b 		30.1 a
0.0 b 		28.8 a
0.0 b 		  30.1 a
0.0 b
CCSD(T)// B3LYP/6-31G* 34.0 a
0.0 b 		23.5 a
0.0 b 		33.8 a
0.0 b 		31.0 a
0.0 b 		  33.8 a
0.0 b
CCSD(T)//B3LYP/6-31G(2df,p)     33.1 a
0.0 b 		    33.1 a
0.0 b
CCSD// MP2FC/6-31G*   22.8 a
0.0 b 		42.1 a
0.0 b 		28.9 a
0.0 b 		  42.1 a
0.0 b
CCSD(T)// MP2FC/6-31G*   24.7 a
0.0 b 		46.5 a
0.0 b 		31.4 a
0.0 b 		  46.5 a
0.0 b
NC = not calculated
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.