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 Na2+ (sodium dimer cation)

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 PM6 ov
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G3MP2 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
ROHF   ov ov ov ov ov ov ov ov   ov ov ov ov ov ov ov  
density functional LSDA ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
SVWN   ov     ov ov ov ov ov ov ov ov ov   ov ov    
BLYP ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov
B1B95 ov o o ov ov ov       o ov ov ov     ov   ov
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
B3LYPultrafine   ov     ov ov ov ov     ov ov ov   ov ov    
B3PW91 ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov
mPW1PW91 ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov
M06-2X ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov    
PBEPBE ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
PBEPBEultrafine   ov     ov ov ov ov     ov ov ov   ov ov    
PBE1PBE ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov    
HSEh1PBE ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov    
TPSSh ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
wB97X-D ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
B97D3 ov ov ov ov ov ov ov ov ov ov ov ov ov o 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation HF MP2 o ov o o ov ov o o o o ov ov o ov ov ov o ov
MP2=FULL ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
HF ROMP2 ov ov ov ov ov ov ov ov ov ov ov ov ov   ov      
HF MP3         ov   ov       ov ov ov          
MP3=FULL   ov ov ov ov ov ov ov ov ov ov ov ov   ov ov    
HF MP4   ov     ov       ov   ov ov ov   ov ov    
MP4=FULL   ov     ov       ov     ov ov   ov ov    
B2PLYP o o o o o o ov o o o ov o ov   ov o    
B2PLYP=FULL ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov    
B2PLYP=FULLultrafine ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov    
Configuration interaction HF CID   ov ov ov ov     ov                    
HF 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction HF QCISD   ov ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov
HF QCISD(T)         ov     ov     ov ov ov   ov ov   ov
QCISD(T)=FULL         ov   ov         ov ov ov ov ov ov  
HF QCISD(TQ)         o   o         o o o o o o  
QCISD(TQ)=FULL         ov   ov         ov ov ov ov ov o  
Coupled Cluster HF CCD   ov ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov
HF CCSD         ov         ov ov ov ov ov ov ov ov  
CCSD=FULL         ov         ov ov ov ov ov ov ov ov  
HF CCSD(T)         ov ov ov ov ov ov ov ov ov ov ov ov ov ov
CCSD(T)=FULL         ov           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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

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 ov ov
density functional B3LYP ov ov ov ov ov ov
wB97X-D ov ov ov ov ov ov
Moller Plesset perturbation MP2 ov ov ov ov ov ov

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