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

Isomers of CH3O

2015 06 30 15:39
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

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF   -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
  -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
-8.5 a
0.0 b
  -8.7 a
0.0 b
density functional LSDA -16.6 a
0.0 b
    12.4 a
0.0 b
20.1 a
0.0 b
    22.2 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
        38.2 a
0.0 b
         
BLYP   -1.3 a
0.0 b
  -6.3 a
0.0 b
3.3 a
0.0 b
14.4 a
0.0 b
20.5 a
0.0 b
8.1 a
0.0 b
          25.2 a
0.0 b
    25.2 a
0.0 b
B1B95                                 25.5 a
0.0 b
B3LYP   -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
  19.7 a
0.0 b
  22.2 a
0.0 b
19.4 a
0.0 b
25.9 a
0.0 b
26.4 a
0.0 b
  25.9 a
0.0 b
B3LYPultrafine                               27.2 a
0.0 b
 
B3PW91   -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
  23.9 a
0.0 b
    22.3 a
0.0 b
28.4 a
0.0 b
    28.4 a
0.0 b
mPW1PW91   -3.2 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
        20.8 a
0.0 b
27.2 a
0.0 b
    27.2 a
0.0 b
M06-2X     10.4 a
0.0 b
  10.4 a
0.0 b
                       
PBEPBE                                 28.8 a
0.0 b
PBE1PBE         4.8 a
0.0 b
                       
HSEh1PBE   -5.1 a
0.0 b
    4.4 a
0.0 b
  22.9 a
0.0 b
            26.9 a
0.0 b
     
TPSSh         -1.1 a
0.0 b
  16.0 a
0.0 b
    14.3 a
0.0 b
      19.2 a
0.0 b
     
wB97X-D     -2.4 a
0.0 b
  7.9 a
0.0 b
  25.9 a
0.0 b
  25.4 a
0.0 b
    27.0 a
0.0 b
25.9 a
0.0 b
28.3 a
0.0 b
  30.0 a
0.0 b
 
B97D3   0.9 a
0.0 b
    6.9 a
0.0 b
      24.3 a
0.0 b
            28.8 a
0.0 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   2.0 a
0.0 b
2.0 a
0.0 b
8.2 a
0.0 b
26.8 a
0.0 b
36.9 a
0.0 b
  27.6 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
  54.8 a
0.0 b
MP2=FULL   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
        42.0 a
0.0 b
       
PMP2         26.3 a
0.0 b
  45.5 a
0.0 b
                   
MP3=FULL         6.5 a
0.0 b
  22.9 a
0.0 b
                   
B2PLYP         7.9 a
0.0 b
                32.8 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
                       
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
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
22.3 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
                 
CCSD         5.9 a
0.0 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

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   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 MP2 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 cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*         55.1 a
0.0 b
MP2FC// B3LYP/6-31G*   -770.8 a
0.0 b
-977.7 a
0.0 b
-809.6 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
  67.2 a
0.0 b
MP4// HF/6-31G*         38.3 a
0.0 b
MP4// B3LYP/6-31G*         38.2 a
0.0 b
MP4// MP2/6-31G*         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*         34.3 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*       -917.7 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 Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.