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Completed calculations for CH3OH+ (Methyl alcohol cation)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.
Methods with predefined basis sets
semi-empirical AM1 c1o
PM3 c1o c2ov
composite G1 c1e c2e
G2MP2 c1e c2e
G2 c1e c2e
G3 c1e c2e
G3B3 c1e c2e
G4 c1e c2e
CBS-Q c1e c2e

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c1ov c1ov c2ov
ROHF   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov   c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c1ov c1ov
density functional LSDA c1o c1o c2ov c1o c1o c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2ov   c1ov c1ov c2o c1ov c2ov   c1ov c2ov c1ov c2ov      
BLYP c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c1o c2ov c1o c2ov c1ov c2ov   c1ov c1ov   c1ov c1ov
B1B95 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o c2ov   c1ov c2o c1o     c1o
B3LYP c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o c1o c1o
B3LYPultrafine   c1o     c1o c2ov c1o c1o c1o   c1o c1o c1o c1o c2ov c1o c2ov   c1o c2ov c1o c2ov   c1o c1o
B3PW91 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o c2ov   c1ov c1o   c1ov c1o
mPW1PW91 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov   c1o c1o
M06-2X c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov   c1o c1o
PBEPBE c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2o c1ov c1ov c2ov c1ov c2ov c1ov c2o   c1ov c2ov c1ov c2o   c1ov c1ov
PBEPBEultrafine   c1o     c1o c2ov c1o c1o c1o   c1ov c1ov c1ov c1ov c2ov c1ov c2o   c1ov c2ov c1ov c2o   c1ov c1ov
PBE1PBE c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov   c1ov c1o
HSEh1PBE c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2o c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov   c1o c1o
TPSSh c1o c1o c1o c1o c1o c2ov c1o c1o c2ov c1o c1o c1o c1o c1o c1o c1o c2ov c1o c1o c1o c1o c1o c1o
wB97X-D c1o c1o c1o c2ov c1o c1o c2ov c1o c1o c2ov c1o c1o c2ov c1o c1o c1o c2ov c1o c2ov c1o c2ov c1o c1ov c1o c2ov c1o c1ov c1o
B97D3 c1o c1o c2ov c1o c1o c1o c2ov c1o c1o c2ov c1o c1o c2ov c1ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o c1o c1o
MP2=FULL c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o c1o c1o
ROMP2 c1ov c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o   c1o     c1o c1o
MP3         c1o c2ov   c1o c2ov       c1o c1o c1o c1o         c1o c1o
MP3=FULL         c1o c2ov   c1o c2ov                          
MP4   c1o c2ov     c1o c2ov       c1o c2ov   c1o c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov   c1o c1o
MP4=FULL   c1o c2ov     c1o c2ov       c1o c2ov   c1o   c1o c2ov c1o c2ov   c1o c2ov c1o c2ov   c1o c1o
B2PLYP c1ov c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o   c1o c1o   c1o c1o
B2PLYP=FULL c1ov c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o   c1o c1o   c1o c1o
B2PLYP=FULLultrafine c1ov c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o   c1o c1o   c1o c1o
Configuration interaction CID   c1o c2ov c1o c2ov c1o c2ov c1o c2ov     c1o c2ov     c1o   c1o c1o         c1o c1o
CISD   c1o c2ov c1o c2ov c1o c2ov c1o c2ov     c1o c2ov     c1o   c1o c1o         c1o c1o
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov   c1o c1o
QCISD(T)         c1o c2ov     c1o     c1o c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov   c1o c1o
QCISD(T)=FULL         c1o   c1o       c1o   c1o c1o c1o c1o c1o   c1o c1o
Coupled Cluster CCD   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov   c1o  
CCSD         c1o c2ov c1o c1o c1o c1o c1o c1o c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o c1o c1o
CCSD=FULL         c1o c2ov         c1o c1o c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o c1o c1o
CCSD(T)         c1o c2ov c1o c1o c1o c1o c1o c1o c1o c2ov c1o c2ov c1o c2o c1o c1o c2ov c1o c2ov   c1o c1o
CCSD(T)=FULL         c1o c2ov           c1o c1o c2ov c1o c2o c1o c2ov c1o c1o c2ov c1o c2o c1o c1o c1o
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 daug-cc-pVDZ 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 c1o c2ov c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov     c1ov c2ov
ROHF                 c1ov
density functional BLYP                 c1ov
B1B95                 c1o
B3LYP c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov     c1o c2ov
B3LYPultrafine                 c1o
B3PW91                 c1o
mPW1PW91                 c1o
M06-2X                 c1o
PBEPBE                 c1ov c2ov
PBEPBEultrafine                 c1ov
PBE1PBE                 c1o
HSEh1PBE                 c1o
TPSSh                 c1o
wB97X-D c1o c1o c1o c1ov c1o c1o     c1o
B97D3                 c1ov
Moller Plesset perturbation MP2 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov     c1o c2ov
MP2=FULL                 c1o
ROMP2                 c1o
MP3                 c1o
MP4=FULL                 c1o
B2PLYP                 c1o
B2PLYP=FULL                 c1o
B2PLYP=FULLultrafine                 c1o
Configuration interaction CID                 c1o
CISD                 c1o
Quadratic configuration interaction QCISD                 c1o
QCISD(T)                 c1o
QCISD(T)=FULL                 c1o
Coupled Cluster CCD                 c1o
CCSD                 c1o
CCSD=FULL                 c1o
CCSD(T)                 c1o
CCSD(T)=FULL                 c1o

Barriers to internal rotation or inversion


Methods with predefined basis sets

Methods with standard basis sets
6-31G* cc-pVTZ aug-cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1
ROHF s1c1t1 s1c1t1  
density functional B3LYP s1c1t1 s1c1t1 s1c1t1
B97D3 s1c1t1 s1c1t1 s1c1t1
6-31G* cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1
MP2=FULL s1c1t1 s1c1t1  
Coupled Cluster CCD s1c1t1 s1c1t1 s1c1t1
CCSD   s1c1t1 s1c1t1
6-31G* cc-pVTZ aug-cc-pVTZ
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.