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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 CH3O+ 2143682 Methoxy cation   sketch of Methoxy cation
b CH2OH+ 2597435 hydroxymethyl cation   sketch of hydroxymethyl cation
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical PM3
796.9 b
composite G1 NC
NC
G2MP2 NC
NC
G2 NC
NC
G3 NC
NC
G3B3 NC
NC
G3MP2
NC
G4 NC
NC
CBS-Q NC
NC

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 daug-cc-pVTZ
hartree fock HF 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
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
ROHF   NC NC NC NC NC NC NC NC     NC NC NC NC NC NC NC    
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
NC
NC
NC
 
NC
 
BLYP 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
NC
NC
NC
 
NC
 
B1B95 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
NC
NC
NC
 
NC
 
B3LYP 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
NC
NC
NC
NC
NC
NC
NC

NC
 
B3LYPultrafine   NC
NC
    NC
NC
NC
NC
NC
NC
NC
NC
   
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
     
B3PW91 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
NC
NC
NC
 
NC
 
mPW1PW91 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
NC
NC
NC
 
NC
 
M06-2X 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
NC
NC
NC
     
PBEPBE 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
NC
NC
NC
 
NC
 
PBEPBEultrafine   NC
NC
    NC
NC
NC
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
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
     
HSEh1PBE 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
NC
NC
NC
     
TPSSh 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
NC
NC
NC
NC
NC
NC
NC
   
wB97X-D 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
NC
NC
NC
NC
NC
NC
NC
   
B97D3
NC

NC

NC

NC

NC

NC

NC

NC

NC

NC
NC
NC

NC

NC

NC

NC

NC

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 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
NC
NC
NC
NC
NC
NC
NC

NC
 
MP2=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
NC
NC
NC
NC
NC
NC
NC

NC
 
ROMP2 NC NC NC NC NC NC NC NC NC NC   NC NC NC   NC        
MP3         NC
NC
  NC
NC
     
NC
NC
NC
NC
NC
NC
NC
           
MP3=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
NC
     
MP4   NC
NC
    NC
NC
      NC
NC
 
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
     
MP4=FULL   NC
NC
    NC
NC
      NC
NC
 
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
     
B2PLYP 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
NC
NC
NC
     
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
NC
NC
NC
     
B2PLYP=FULLultrafine NC NC NC NC   NC NC NC NC NC   NC       NC        
Configuration interaction CID   NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
   
NC
                 
CISD   NC
NC
NC
NC
NC
NC
NC
NC
    NC
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   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
NC
 
NC
 
QCISD(T)         NC
NC
    NC
NC
   
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
 
NC
 
QCISD(T)=FULL         NC
NC
  NC
NC
     
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
   
QCISD(TQ)         NC   NC           NC NC   NC        
QCISD(TQ)=FULL         NC   NC           NC NC   NC        
Coupled Cluster CCD   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
NC
 
NC
 
CCSD         NC
NC
        NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
     
CCSD=FULL         NC
NC
        NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
     
CCSD(T)         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
 
CCSD(T)=FULL         NC
NC
         
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF -58950.4 a
-59104.6 b
-59050.0 a
-59260.7 b
-58959.9 a
-59113.1 b
-59060.4 a
-59272.8 b
NC
NC
NC
NC
    NC
NC
density functional B3LYP -60139.5 a
-60394.4 b
-60222.3 a
-60503.6 b
-60149.2 a
-60403.7 b
-60232.9 a
-60516.5 b
NC
NC
NC
NC
    NC
NC
PBEPBE                 NC
NC
wB97X-D -60126.5 a
-60393.9 b
-60211.9 a
-60507.7 b
-60135.6 a
-60402.0 b
-60221.8 a
-60519.2 b
NC
NC
NC
NC
     
Moller Plesset perturbation MP2 -59263.1 a
-59575.8 b
-59632.7 a
-59986.2 b
-59323.0 a
-59641.0 b
-59691.5 a
-60047.5 b
NC
NC
NC
NC
    NC
NC

Single point energy calculations (select basis sets)
cc-pVTZ cc-pV(T+d)Z
Coupled Cluster CCSD(T)//B3LYP/6-31G(2df,p)
NC

NC
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.