National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 H2+ (Hydrogen 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
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
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov
ROHF         ov                          
density functional LSDA ov ov ov ov ov ov ov ov ov ov   ov ov   ov     ov
SVWN                     ov              
BLYP ov ov ov ov ov ov ov ov ov ov   ov ov         ov
B3LYP ov ov ov ov   ov ov ov ov ov ov ov ov   ov ov   ov
B3LYPultrafine         ov                     ov    
B3PW91 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
M06-2X     ov   ov                          
PBEPBE ov ov ov ov 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    
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 ov ov ov ov ov ov ov ov ov ov o ov ov ov ov   ov ov
MP2=FULL ov ov ov ov ov ov ov ov ov ov   ov ov ov ov     ov
MP3=FULL         o   o                      
HF MP4   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                
HF QCISD(T)         ov                          
Coupled Cluster HF CCD   ov ov ov ov ov ov ov ov ov                
HF CCSD         ov                          
HF 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) 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
Moller Plesset perturbation MP2 ov ov ov ov ov ov

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// B3LYP/6-31G* e    
MP2FC// MP2FC/6-31G*   e  
Coupled Cluster CCSD(T)// B3LYP/6-31G* e    
CCSD(T)//B3LYP/6-31G(2df,p) e   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.