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 HCO3- (bicarbonate 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
composite G1 c2e
G2MP2 c2e
G2 c2e
G3 c2e
G3B3 c2e
G3MP2 c1e
G4 c1e
CBS-Q 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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF c2ov c2ov c2ov c2ov c1ov c2ov c2ov c2ov c2ov c2ov c1ov c2ov c2ov c2ov c2ov
density functional LSDA c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov
SVWN   c1ov     c1ov   c1ov       c1ov        
BLYP c2ov c2ov c2ov c2ov c1ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov    
B1B95 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov
B3LYP c2ov c2ov c2ov c2ov c2ov c2ov c1ov c2ov c2ov c2ov c1ov c2ov c2ov c2ov c2ov
B3LYPultrafine         c2ov                   c1ov
B3PW91 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov    
mPW1PW91 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov    
M06-2X     c1ov   c1ov                    
PBEPBE c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov    
PBE1PBE         c1ov                    
HSEh1PBE   c1ov         c1ov           c1ov    
TPSSh         c1ov   c1ov     c1ov     c1ov    
wB97X-D     c1ov   c1ov       c1ov   c1ov c1ov c1ov   c1ov
B97D3   c1ov     c1ov   c1o   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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 c2ov c2ov c2ov c2ov c1ov c2ov c2ov c2ov c1ov c2ov c2ov c2ov c1ov c2ov c2ov c2ov c2ov
MP2=FULL c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov   c1ov c2ov
MP3         c2ov   c1ov                
MP3=FULL         c1ov   c1ov                
MP4   c2ov     c2ov       c2ov       c2ov    
B2PLYP         c1ov               c1ov    
Configuration interaction CID   c2ov c2ov c2ov c2ov     c2ov              
CISD   c2ov c2ov c2ov c2ov     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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov    
QCISD(T)         c2ov             c2ov c2ov c2ov  
Coupled Cluster CCD   c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov  
CCSD         c2ov                    
CCSD(T)         c2ov             c2ov c2ov c2ov  
CCSD(T)=FULL         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 aug-cc-pVDZ aug-cc-pVTZ

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

Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* c2e
Coupled Cluster CCSD// MP2FC/6-31G* c2e
CCSD(T)// MP2FC/6-31G* c2e
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.