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 LiO+ (lithium oxide 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 s2ov
PM3 s2ov
composite G1 s1e s2e
G2MP2 s1e s2e
G2 s2e
G3 s2e
G3B3 s2e
G4 s1e s2e
CBS-Q s2e

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 s2ov s2ov s2ov s2ov s1ov s2ov s2ov s2ov s2ov s2ov s2ov s1ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s1ov s2ov
ROHF                                   s1ov
density functional LSDA s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov   s2ov s2ov   s2ov s2ov   s1ov s2ov
SVWN   s1ov s2ov     s1ov s2o   s1ov s2ov       s1ov s2ov              
BLYP s2ov s2ov s2ov s2ov s1ov s2ov s2ov s2ov s2ov s2ov s2ov   s2ov s2ov         s1ov s2ov
B1B95 s2ov s2ov s2ov s2ov s2ov s2ov   s2ov s2ov s2ov   s2ov s2ov   s2o     s1ov s2ov
B3LYP s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s1ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s1ov s2ov
B3LYPultrafine         s2ov                     s1ov s2ov    
B3PW91 s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov   s2ov s2ov         s1ov s2ov
mPW1PW91 s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov   s2ov s2ov         s1ov s2ov
M06-2X     s1ov s2ov   s1ov s2ov                          
PBEPBE s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov   s2ov s2ov s2ov s2ov s2ov s2ov s1ov s2ov
PBE1PBE         s1ov s2ov                          
HSEh1PBE   s1ov s2ov     s1ov s2ov   s1ov s2ov           s1ov s2ov          
TPSSh         s1ov s2ov   s1ov s2ov     s1ov s2ov     s1ov s2ov          
wB97X-D     s1ov s2ov   s1ov s2ov   s1ov s2ov   s1ov s2ov   s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov    
B97D3   s1ov s2ov     s1ov s2o   s1o s2o   s1ov s2o             s1ov s2ov    
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 MP2 s2ov s2ov s2ov s2ov s1ov s2ov s2ov s2ov s1ov s2ov s2ov s2ov s1ov s2ov s2ov s2ov s2ov s2ov s2ov   s1ov s2ov
MP2=FULL s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov   s2ov s2ov s2ov s2ov s1ov s2ov   s1ov s2ov
ROMP2                                   s1ov
MP3         s2ov   s1o s2o                      
MP3=FULL         s1ov s2ov   s1ov s2ov                      
MP4   s2ov     s2ov       s2ov       s1ov          
B2PLYP         s1ov s2ov               s1ov s2ov          
Configuration interaction CID   s2ov s2ov s2ov s2ov     s2ov                    
CISD   s2ov s2ov s2ov s2ov     s2ov                    
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 QCISD   s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov   s2ov s2ov         s1ov s2ov
QCISD(T)         s2ov             s2ov s2ov   s2ov s2ov   s1ov s2ov
Coupled Cluster CCD   s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov   s2ov s2ov   s2ov s2ov   s1ov s2ov
CCSD         s2ov                          
CCSD(T)                       s2ov s2ov s2ov s2ov s2ov s2ov s1ov s2ov
CCSD(T)=FULL                           s2ov     s2ov  
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 s2ov s2ov s2ov s2ov s2ov s2ov
density functional B3LYP s2ov s2ov s2ov s2ov s2ov s2ov
Moller Plesset perturbation MP2 s2ov s2ov s2ov s2ov s2ov s2ov

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G* s1e s2e  
MP2FC// MP2FC/6-31G*   s2e
Coupled Cluster CCSD(T)// B3LYP/6-31G* s1e s2e  
CCSD// MP2FC/6-31G*   s2e
CCSD(T)// MP2FC/6-31G*   s2e
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.