National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.F.2.

Completed calculations for CH3OH- (Methyl alcohol anion)

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 c1ov c2o
PM3 c1dnf c2o
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1o c2ov c1o c2ov c1ov c2o c1o c2ov c1ov c2o c1o c2ov c1o c2ov c1ov c2o c1ov c2o c1ov c2o
ROHF   c1ov c2o c1ov c2o c1ov c2ov c1o c2o c1ov c2o c1ov c2o c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2o c1ov c2o c1ov c2o
density functional LSDA c1dnf c2o c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2o c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1ov c2o c1ov c2o  
SVWN   c1o c2ov     c1o c2ov c1o c2ov c1ov c2o c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1ov c2o c1ov c2o  
BLYP c1dnf c2o c1ov c2o c1ov c2o c1dnf c2o c1ov c2o c1ov c2o c1ov c2o c1o c2ov c1o c2ov c1ov c2o c1o c2ov c1ov c2o c1o c2ov        
B1B95 c1ov c2o c1dnf c2o c1dnf c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1o c2ov c1o c2ov c1ov c2o c1o c2ov c1ov c2ov c1o c2ov   c1ov c2o c1ov c2o  
B3LYP c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1o c2ov c1o c2ov c1ov c2o c1o c2ov c1ov c2o c1o c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o
B3LYPultrafine   c1ov c2o     c1ov c2o c1ov c2o c1ov c2o c1o c2ov     c1o c2ov c1ov c2o c1o c2ov   c1ov c2o c1ov c2o  
B3PW91 c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1o c2ov c1o c2ov c1ov c2o c1o c2ov c1ov c2ov c1o c2ov        
mPW1PW91 c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2ov c1ov c2o c1o c2ov c1o c2ov c1ov c2o c1o c2ov c1o c2ov c1o c2ov   c1ov c2o c1ov c2o  
M06-2X c1ov c2o c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2o c1o c2ov c1o c2ov c1ov c2ov c1ov c2o c1o c2ov c1ov c2o   c1ov c2o c1ov c2o  
PBEPBE c1dnf c2o c1ov c2o c1ov c2o c1dnf c2ov c1ov c2o c1ov c2o c1ov c2o c1o c2ov c1o c2ov c1ov c2o c1o c2ov c1ov c2ov c1o c2ov   c1ov c2o c1ov c2o  
PBEPBEultrafine   c1ov c2o     c1ov c2o c1ov c2o c1ov c2o c1o c2ov     c1o c2ov c1ov c2ov c1o c2ov   c1ov c2o c1ov c2o  
PBE1PBE c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov   c1ov c2o c1ov c2o  
HSEh1PBE c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1o c2ov c1o c2ov c1ov c2o c1o c2ov c1o c2ov c1o c2ov   c1ov c2o c1ov c2o  
TPSSh   c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o   c1ov c1o c2ov c1ov c2o c1o c2ov   c1ov c2o c1ov c2o  
wB97X-D     c1ov c2o   c1ov c2o   c1ov c2o   c1o c2ov   c1o c2ov c1ov c2o c1o c2ov     c1ov c2o  
B97D3   c1ov c2o     c1ov c2o   c1o c2o   c1o c2o             c1ov c2o  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1o c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2o c1ov c2o c1ov c2o
MP2=FULL c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2o c1ov c2o c1ov c2o
ROMP2 c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2ov c1ov c2o c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov   c1ov c2o    
MP3         c1ov c2o   c1ov c2o       c1o c2ov c1ov c2ov c1o c2ov        
MP3=FULL         c1ov c2o   c1ov c2o       c1o c2ov c1ov c2ov c1o c2ov        
MP4   c1ov c2o     c1ov c2o       c1o c2ov   c1o c2ov c1o c2ov c1o c2ov   c1ov c2o c1ov c2o  
MP4=FULL   c1ov c2o     c1ov c2o       c1o c2ov     c1o c2ov c1o c2ov   c1ov c2o c1ov c2o  
B2PLYP c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1o c2ov c1o c2ov c1ov c2o c1o c2ov c1ov c2ov c1o c2ov   c1ov c2o c1ov c2o  
B2PLYP=FULL c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1o c2ov c1o c2ov c1ov c2o c1o c2ov c1ov c2ov c1o c2ov   c1ov c2o c1ov c2o  
Configuration interaction CID   c1ov c2o c1ov c2o c1ov c2o c1ov c2o     c1o c2ov                  
CISD   c1ov c2o c1ov c2o c1ov c2o c1ov c2o     c1o c2ov                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2ov c1ov c2o c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1ov c2o c1ov c2o  
QCISD(T)         c1ov c2o           c1o c2ov c1o c2ov c1o c2ov   c1ov c2o c1ov c2o  
QCISD(T)=FULL         c1ov c2o   c1ov c2o         c1o c2ov c1o c2ov c1o c2ov c1ov c2o c1ov c2o c1o c2o
QCISD(TQ)         c1ov   c1ov c2o         c1o c2ov c1o c2o   c1ov c2o c1o c2o  
QCISD(TQ)=FULL         c1ov c2o   c1ov c2o         c1o c2ov c1o c2o c1o c1ov c2o c1o c2o c1o
Coupled Cluster CCD   c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov   c1ov c2o c1ov c2o  
CCSD         c1ov c2o           c1o c2ov c1o c2ov c1o c2ov c1o c1ov c2o c1ov c2o  
CCSD=FULL         c1ov c2o           c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2o c1ov c2o c2o
CCSD(T)         c1ov c2o           c2ov c2ov c2ov c1o c1ov c2o c1ov c2o  
CCSD(T)=FULL         c1ov c2o           c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2o c1ov c2o c1o
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1dnf c2ov c1ov c2o c1o c2ov c1o c2ov c1dnf c2o c1ov c2o
density functional B3LYP c1dnf c2o c1ov c2o c1o c2ov c1o c2ov c1dnf c2o c1dnf c2o
Moller Plesset perturbation MP2 c1dnf c2o c1ov c2o c1o c2ov c1o c2ov c1ov c2o c1ov c2o
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.