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 KF (Potassium Fluoride)

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
G3B3 e
G3MP2 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) 6-311+G(3df,2p) TZVP cc-pVDZ
hartree fock HF   ov ov ov ov ov ov ov ov ov ov ov  
density functional LSDA ov ov ov ov ov ov ov ov ov ov      
SVWN   ov     ov   ov         ov  
BLYP   ov ov ov ov ov ov ov ov ov      
B1B95         ov                
B3LYP   ov ov ov ov ov ov ov ov ov   ov  
B3LYPultrafine         ov                
B3PW91   ov ov ov ov ov ov ov ov ov      
mPW1PW91   ov ov   ov ov ov ov ov ov      
M06-2X     ov   ov                
PBEPBE   ov ov ov ov ov ov ov ov ov      
PBEPBEultrafine         ov                
PBE1PBE         ov                
HSEh1PBE         ov   ov            
TPSSh         ov   ov     ov      
wB97X-D     ov   ov   ov   ov     ov ov
B97D3   ov     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) 6-311+G(3df,2p) TZVP cc-pVDZ
Moller Plesset perturbation MP2   ov ov ov ov ov ov ov ov ov   ov  
MP2=FULL   ov ov ov ov ov ov ov ov ov      
MP3         ov   o            
MP3=FULL         ov   ov            
MP4   ov     ov                
B2PLYP         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) 6-311+G(3df,2p) TZVP cc-pVDZ
Quadratic configuration interaction QCISD   ov ov ov ov ov ov ov          
QCISD(T)         ov                
Coupled Cluster CCD   ov ov ov ov ov ov ov          
CCSD         ov                
CCSD(T)         ov                
CCSD(T)=FULL         ov                
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ

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 B1B95 ov          
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.