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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.F.2.

Completed calculations for Li2 (Lithium diatomic)

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 s1o
composite G1 s1e
G2MP2 s1e
G2 s1e
G3 s1e
G3B3 s1e
G3MP2 s1e
G4 s1e
CBS-Q s1e

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) 6-311+G(3df,2p) 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 aug-cc-pCVTZ
hartree fock HF s1ov s1ov s1ov s1ov s1ov s2dnf s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov
density functional LSDA s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov s1ov  
SVWN   s1ov s2ov     s1ov s2ov s1ov s1ov s2ov s1ov s1ov s1ov   s1ov s2ov s1ov s1ov   s1ov s1ov     s1ov s1ov  
BLYP s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov       s1ov s1ov  
B1B95 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov s1ov  
B3LYP s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov
B3LYPultrafine         s1ov               s1ov s1ov   s1ov s1ov     s1ov s1ov  
B3PW91 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov       s1ov s1ov  
mPW1PW91 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov s1ov  
M06-2X s1ov s1ov s1ov s2o s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov  
PBEPBE s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov s1ov  
PBEPBEultrafine         s1ov               s1ov s1ov   s1ov s1ov     s1ov s1ov  
PBE1PBE s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov  
HSEh1PBE s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1o s2ov s1ov s1ov s1ov   s1ov s1ov s1ov s2ov   s1ov s1ov     s1ov s1ov s1ov
TPSSh         s1ov s2ov   s1ov s2ov     s1ov s2ov       s1ov s2ov                
wB97X-D     s1ov s2o   s1ov s2ov   s1ov s2ov   s1ov s2ov     s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov          
B97D3   s1ov s2ov     s1ov s2ov   s1o s2o   s1ov s2ov               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) 6-311+G(3df,2p) 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 aug-cc-pCVTZ
Moller Plesset perturbation MP2 s1ov s1ov s1ov s1ov s1ov s2o s1ov s1ov s1ov s2o s1ov s1ov   s1ov s2o s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov
MP2=FULL s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov
MP3         s1ov   s1o s2o                         s1ov s1ov  
MP3=FULL         s1ov s2ov   s1ov s2ov                              
MP4   s1ov     s1ov     s1ov s1ov     s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov s1ov
MP4=FULL   s1ov     s1ov       s1ov       s1ov s1ov   s1ov s1ov     s1ov s1ov s1ov
B2PLYP         s2ov                                  
Configuration interaction CID   s1ov s1ov s1ov s1ov     s1ov                       s1ov s1ov  
CISD   s1ov s1ov s1ov s1ov s1o   s1ov                       s1ov s1ov  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 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 aug-cc-pCVTZ
Quadratic configuration interaction QCISD   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov s1ov  
QCISD(T)         s1ov     s1ov       s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov s1ov
QCISD(T)=FULL                                           s1ov
Coupled Cluster CCD   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov s1ov
CCSD         s1ov     s1ov       s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1o
CCSD=FULL         s1ov             s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1o
CCSD(T)   s1ov     s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov
CCSD(T)=FULL         s1ov             s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 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 aug-cc-pCVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1ov s1ov s1ov s1ov s1ov s1ov
density functional B1B95 s1ov s1ov        
B3LYP s1ov s1ov s1ov s1ov s1ov s1ov
Moller Plesset perturbation MP2 s1ov s1ov s1ov s1ov s1ov s1ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* s1e   s1e     s1e
MP2FC// B3LYP/6-31G* s1e s1e s1e     s1e
MP2FC// MP2FC/6-31G* s1e   s1e s1e s1e s1e
MP4// HF/6-31G* s1e   s1e     s1e
MP4// B3LYP/6-31G*   s1e s1e     s1e
MP4// MP2/6-31G* s1e   s1e     s1e
Coupled Cluster CCSD// HF/6-31G* s1e          
CCSD(T)// HF/6-31G* s1e          
CCSD(T)// B3LYP/6-31G* s1e   s1e      
CCSD(T)//B3LYP/6-31G(2df,p)     s1e     s1e
CCSD// MP2FC/6-31G* s1e          
CCSD(T)// MP2FC/6-31G* s1e     s1e s1e  
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.