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 LiH+ (lithium 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 AM1 ov
PM3 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 cc-pCVDZ cc-pCVTZ
hartree fock HF ov 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      
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        
BLYP ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov    
B1B95 ov ov ov ov ov 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 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 o ov o ov ov   ov o        
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 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-pCVDZ cc-pCVTZ
Moller Plesset perturbation HF MP2 ov ov ov ov ov ov ov o ov ov ov ov ov ov ov ov ov ov ov ov
MP2=FULL ov ov 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       o 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 ov o o o ov ov ov ov ov ov ov o o   o ov        
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 cc-pCVDZ cc-pCVTZ
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      
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 ov ov
CCSD(T)=FULL         ov           ov 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-pCVDZ 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
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 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.