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 CaOH (Calcium monohydroxide)

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 G2 e
G3B3 e
G4 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) TZVP cc-pVDZ cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov    
density functional SVWN   ov     ov   ov       ov    
BLYP o ov ov ov ov ov ov ov ov ov      
B3LYP     ov ov ov ov ov ov ov ov ov    
B3PW91 o ov ov ov ov ov ov ov ov ov      
mPW1PW91 o ov ov ov ov ov ov ov ov ov      
M06-2X     ov   ov                
PBEPBE o ov ov ov ov ov ov ov ov ov      
PBE1PBE         ov                
HSEh1PBE   ov     ov   ov           ov
TPSSh         ov   ov     ov     ov
wB97X-D     ov   ov   ov   ov   ov ov ov
B97D3   o     ov   o   ov        
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
Moller Plesset perturbation MP2 o ov ov ov ov ov ov ov ov ov ov    
MP2=FULL o ov ov ov ov ov ov ov ov ov      
MP3             o            
MP3=FULL         ov   ov            
MP4 o ov     ov       ov ov      
B2PLYP         ov               ov
Configuration interaction CID   ov     ov       ov ov      
CISD   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) TZVP cc-pVDZ cc-pVTZ
Quadratic configuration interaction QCISD ov ov   ov ov ov ov ov ov ov      
QCISD(T)   ov ov ov ov   ov ov ov        
Coupled Cluster CCD o ov   ov ov ov ov ov ov ov      
CCSD   ov ov ov ov   ov ov ov ov      
CCSD(T)     ov ov 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) TZVP cc-pVDZ 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 ov
density functional B3LYP ov   ov   ov ov
Moller Plesset perturbation MP2 ov   ov   ov ov
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.