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III.F.2.

Completed calculations for Na2+ (sodium dimer 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
G3MP2 e
G4 e
CBS-Q e

Methods with standard basis sets
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 ov
density functional LSDA ov ov ov ov ov ov ov ov ov   ov ov ov ov ov ov ov
SVWN ov     ov   ov                      
BLYP ov ov ov ov ov ov ov ov ov   ov ov         ov
B1B95 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
B3LYPultrafine       ov                     ov    
B3PW91 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
M06-2X       ov                          
PBEPBE ov ov ov ov ov ov ov ov ov   ov ov ov     ov ov
PBE1PBE       ov                          
HSEh1PBE       ov                          
TPSSh       ov   ov                      
Moller Plesset perturbation MP2 ov o o ov ov o ov ov o ov ov ov ov ov ov   ov
MP2=FULL ov ov ov ov ov ov ov ov ov   ov ov         ov
MP3=FULL       ov   ov                      
MP4 ov     ov       ov       ov          
B2PLYP       ov               ov          
Configuration interaction CID ov ov ov ov     ov                    
CISD ov ov ov ov     ov                    
Quadratic configuration interaction QCISD ov ov ov ov ov ov ov ov ov   ov ov         ov
QCISD(T)       ov             ov ov   ov     ov
Coupled Cluster CCD ov ov ov ov ov ov ov ov ov   ov ov   ov ov   ov
CCSD       ov                          
CCSD(T)                     ov ov ov ov     ov
CCSD(T)=FULL       ov                 ov        

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

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