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III.F.2.

Completed calculations for Na2O (disodium monoxide)

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 c1ov c2ov
PM3 c1ov
composite G4 c1e

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 aug-cc-pVDZ aug-cc-pVTZ cc-pCVTZ
hartree fock HF c1o c2ov c1ov c2dnfv c1ov c2dnfv c1ov c2dnfv c1ov c2ov c1ov c2dnfv c1ov c2dnfv c1ov c2dnfv c1ov c2dnfv c1ov c2dnfv c1ov c1ov c2dnfv c1ov c2dnfv c1ov c2dnfv c1ov c2dnfv  
density functional LSDA c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2o c1o c2o c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1ov c2dnfv c1o c2ov    
SVWN   c1o     c1o   c1o                  
BLYP c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov      
B1B95 c1o c2ov c2ov c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c2ov c1o c2ov c1ov c2ov   c1o c2ov c1ov c2ov c1o c2o c1ov c2o  
B3LYP c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2dnfv c1ov c2dnfv c1ov c2dnfv c1ov c1ov c2dnfv c1ov c2dnfv c1o c2ov c1ov c2dnf  
B3LYPultrafine         c1o c2ov                   c1ov c2ov  
B3PW91 c1o c2ov c1ov c2dnfv c1ov c2dnfv c1o c2ov c1o c2ov c1o c2ov c1o c2dnfv c1ov c2dnfv c1ov c2dnfv c1ov c2dnfv   c1ov c2dnfv c1ov c2dnfv      
mPW1PW91 c1o c2ov c1ov c2dnf c1ov c2dnfv c1o c2ov c1o c2ov c1o c2ov c1ov c2dnfv c1ov c2dnfv c1ov c2dnfv c1ov c2dnfv   c1ov c2dnfv c1ov c2dnfv      
M06-2X         c1o                      
PBEPBE c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1ov c2ov      
PBE1PBE         c1o                      
HSEh1PBE         c1o                      
TPSSh         c1o c2ov   c1o c2ov                  
Moller Plesset perturbation MP2 c1o c2dnfv c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2dnfv c1o c2ov c1o c2ov c1ov c2dnfv c1o c1ov c2dnfv c1o c2ov c1o c2ov   c1ov
MP2=FULL c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2dnfv c1o c2ov c1o c2ov c1ov c2dnfv   c1ov c2o c1ov c2dnfv c1o c2ov    
MP3         c1o c2ov   c1o c2o                  
MP3=FULL         c1o c2ov   c1ov c2o                  
MP4   c1o c2o     c1o c2o       c1o c2o              
B2PLYP         c1o               c1ov c2ov      
Configuration interaction CID   c1ov c2dnfv c1ov c2dnfv c1ov c2dnfv c1o c2ov     c1ov c2dnfv                
CISD   c1o c2ov c1o c2ov c1o c2ov c1o c2ov     c1ov c2dnfv                
Quadratic configuration interaction QCISD   c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o       c1o c2o        
QCISD(TQ)         c1ov                      
Coupled Cluster CCD   c1o c2ov c1o c2ov c1ov c2dnfv c1o c2ov c1o c2ov c1ov c2dnf c1ov c2dnfv       c1ov c2dnfv        
CCSD(T)                         c2ov      
CCSD(T)=FULL                         c2o      

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c2dnfv c1ov c2dnfv c1ov c2dnfv c1ov c2dnfv c1ov c2dnfv c1ov c2dnfv
density functional B3LYP c1ov c2dnfv c1ov c2dnfv c1ov c2dnfv c1ov c2o c1ov c2dnfv c1ov c2dnfv
Moller Plesset perturbation MP2 c1ov c2dnfv c1o c2ov c1ov c2dnf c1o c2ov c1o c2ov c1o c2ov

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G* c1e  
MP2FC// MP2FC/6-31G*   c2e
Coupled Cluster CCSD(T)// B3LYP/6-31G* c1e  
CCSD// MP2FC/6-31G*   c2e
CCSD(T)// MP2FC/6-31G*   c2e
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.