National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 HSO3 (HOSO2)

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 e
G2MP2 e
G2 e
G3 e
G3B3 e
G4 e
CBS-Q e

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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF ov ov ov   ov ov ov ov ov ov ov ov ov  
ROHF   ov ov o ov ov ov ov ov   ov ov ov  
density functional LSDA o ov ov ov ov ov ov ov ov ov ov ov ov  
SVWN   ov     ov   ov              
BLYP ov ov ov ov ov ov ov ov ov ov ov ov    
B1B95 ov ov ov ov ov ov ov ov ov ov ov ov o  
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov
B3LYPultrafine         ov                 ov
B3PW91   ov ov ov ov ov ov ov ov ov ov ov    
mPW1PW91 ov ov ov o ov ov ov ov ov ov ov ov ov  
M06-2X ov ov ov ov ov ov ov ov ov ov ov ov ov  
PBEPBE ov ov ov ov ov ov ov ov o ov ov ov ov  
HSEh1PBE ov ov ov o ov ov o ov ov ov ov ov ov  
TPSSh         ov   ov     ov   ov    
wB97X-D     ov   ov       o     ov   ov
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov ov ov ov  
MP2=FULL ov ov o ov ov ov ov ov ov ov ov ov ov  
ROMP2 ov ov ov ov   o ov o ov ov ov o    
MP3         ov   o              
MP3=FULL         ov   ov              
MP4   ov     ov       ov     ov    
Configuration interaction CID   ov ov ov ov     ov            
CISD   ov ov ov ov     ov            
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   o o o o o o o o o o o o  
Coupled Cluster CCD   ov o ov ov ov     ov ov ov ov ov  
CCSD         o           o o    
CCSD(T)         ov           ov o ov  
CCSD(T)=FULL         ov           ov o o  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 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   ov ov ov o o
density functional B3LYP   ov ov ov ov ov
Moller Plesset perturbation MP2 o ov o o o o
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.