National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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 Ca (Calcium atom)

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
semi-empirical PM3 o
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pCVDZ cc-pCVTZ
hartree fock HF o o o o o o o o o o o o o o o    
density functional LSDA o o o o o o o o o o              
BLYP o o o o o o o o o o       o o    
B1B95     o o o o o o o o o     o o o o
B3LYP o   o o o o o o o o   o o o o    
B3LYPultrafine   o o o   o o o o o o o          
B3PW91 o o o o o o o o o o       o o    
mPW1PW91 o o o o o o o o o o       o o    
M06-2X     o   o                        
PBEPBE o o o o o o o o o o   o   o o o o
PBEPBEultrafine   o     o   o         o          
PBE1PBE         o                        
HSEh1PBE   o     o   o               o    
TPSSh         o   o     o         o    
wB97X-D     o   o   o   o       o o o    
B97D3   o     o   o   o   o   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) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 o o o o o o o o o o   o o o o    
MP2=FULL o o o o o o o o o o       o o    
MP3             o                    
MP3=FULL         o   o                    
MP4 o o     o       o o       o o    
B2PLYP         o   o               o    
B2PLYP=FULL   o     o   o                    
Configuration interaction CID   o     o       o o       o o    
CISD   o     o       o o       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) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD o o   o o o o o o o       o o o o
QCISD(T)   o o o o   o o o o       o o    
Coupled Cluster CCD o o   o o o o o o o       o o    
CCSD   o o o o   o o o o       o o    
CCSD(T)   o o o o   o o o o   o   o o    
CCSD(T)=FULL             o                    
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pCVDZ cc-pCVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF o   o   o o     o
density functional B1B95 o                
B3LYP o   o   o o     o
B3LYPultrafine         o        
PBEPBE                 o
Moller Plesset perturbation MP2 o   o   o o     o
ROMP2 o   o   o o      

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* e e e
MP2FC// B3LYP/6-31G* e    
MP4// HF/6-31G* e    
Coupled Cluster CCSD(T)// HF/6-31G*   e e
CCSD// B3LYP/6-31G* e    
CCSD(T)// B3LYP/6-31G* e   e
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.