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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
PM3 s1o s2o
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 daug-cc-pVTZ
hartree fock HF s1ov s1ov s1ov s1ov s1ov s2o s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov
density functional LSDA s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov 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 s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2dnf 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   s1ov s2ov   s1ov s2ov   s1ov s2ov s1ov s2ov   s1ov s2ov     s1ov s2ov           s1ov s2dnf
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 daug-cc-pVTZ
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                                    
B2PLYP=FULLultrafine         s1ov s2ov               s1ov s2dnf s1ov s2dnf     s1ov 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 daug-cc-pVTZ
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 daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF s1ov s1ov s1ov s1ov s1ov s1ov     s1ov s2ov
density functional B1B95 s1ov s1ov              
B3LYP s1ov s1ov s1ov s1ov s1ov s1ov     s1ov s2ov
PBEPBE                 s1ov s2ov
Moller Plesset perturbation MP2 s1ov s1ov s1ov s1ov s1ov s1ov     s1ov s2o

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.