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 NaH+ (sodium hydride 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 PM3 ov
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ
hartree fock HF ov 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   ov
density functional LSDA 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     ov
BLYP ov ov ov ov ov ov ov ov ov ov ov ov ov         ov ov
B1B95 o o o   o o       ov ov o   o   o o   ov
B3LYP ov 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
B3PW91 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 ov
M06-2X o 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 ov
PBEPBEultrafine         ov             ov ov   ov ov     ov
PBE1PBE ov 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     ov
TPSSh         ov   ov     ov     ov           ov
wB97X-D     ov   ov   ov   ov   ov ov ov     ov      
B97D3   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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVTZ
Moller Plesset perturbation HF MP2 ov ov ov o o ov o o ov o o ov ov o o o ov ov o
MP2=FULL ov ov ov ov ov ov ov ov ov ov ov ov ov o ov ov o ov ov
HF ROMP2 ov ov ov ov ov ov ov ov ov ov ov ov ov   ov       ov
HF MP3         o   o                        
MP3=FULL         ov   ov                       ov
HF MP4   ov     ov       ov   ov ov ov   ov ov     ov
MP4=FULL   ov     ov       ov     ov ov   ov ov     ov
B2PLYP         o                           o
B2PLYP=FULL                                     ov
Configuration interaction HF CID   ov ov ov ov     ov                     ov
HF CISD   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 cc-pCVTZ
Quadratic configuration interaction HF QCISD   ov 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
Coupled Cluster HF CCD   ov 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
CCSD(T)=FULL         ov           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 cc-pCVTZ

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
Moller Plesset perturbation MP2 o o o o o o

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.