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 H2O- (water 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 c1e
G2MP2 c1e
G4 c2e

Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF     c2ov         c2ov       c1ov
density functional SVWN c2ov   c2ov c2ov       c2ov        
BLYP     c1o c2o                 c1ov
B1B95                       c1ov
B3LYP               c2ov       c1ov
B3LYPultrafine                     c2ov  
B3PW91                       c1ov
mPW1PW91                       c1ov
M06-2X   c1ov c2ov c2ov                  
PBEPBE                       c1ov
PBE1PBE     c2ov                  
HSEh1PBE c2ov   c2ov c2ov           c2ov    
TPSSh     c2ov c2ov     c1o c2ov     c2ov    
wB97X-D   c1o c2ov c1o c2ov c1ov c2ov   c1ov c2ov   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
B97D3 c1o c2ov   c1o c2o c1o c2o   c1ov c2ov         c1ov c2ov  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2     c1o c2ov   c1ov c2ov     c2ov       c1dnfv c2dnfv
MP2=FULL                       c1ov
MP3       c2o                
MP3=FULL     c2ov c2ov                
MP4                   c2ov    
B2PLYP     c2ov             c2ov    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD                       c1ov
QCISD(T)                       c1ov
Coupled Cluster CCD                       c1ov
CCSD(T)                       c1ov
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G* c1e  
MP2FC// MP2FC/6-31G*   c1e
Coupled Cluster CCSD(T)// B3LYP/6-31G* c1e  
CCSD// MP2FC/6-31G*   c1e
CCSD(T)// MP2FC/6-31G*   c1e
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.