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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 c1o c2o
PM3 c1o
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 c1ov c2ov dnf dnf dnf c1ov c2ov dnf dnf dnf dnf dnf c1ov dnf dnf dnf dnf  
density functional LSDA c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov dnf c1ov c2ov    
SVWN   c1ov     c1ov   c1ov                  
BLYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov      
B1B95 c1ov c2ov c2ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c2ov c1o c2ov c1ov c2ov   c1o c2ov c1ov c2ov c1o c2o c1ov c2o  
B3LYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov dnf dnf dnf c1ov dnf dnf c1ov c2ov dnf  
B3LYPultrafine         c1ov c2ov                      
B3PW91 c1ov c2ov dnf dnf c1ov c2ov c1ov c2ov c1ov c2ov dnf dnf dnf dnf   dnf dnf      
mPW1PW91 c1ov c2ov dnf dnf c1ov c2ov c1ov c2ov c1ov c2ov dnf dnf dnf dnf   dnf dnf      
M06-2X         c1ov                      
PBEPBE c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov      
HSEh1PBE         c1ov                      
Moller Plesset perturbation MP2FC dnf c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov dnf c1ov c2ov c1ov c2ov dnf c1ov dnf c1ov c2ov c1ov c2ov   c1ov
MP2FU c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov dnf c1ov c2ov c1ov c2ov dnf   c1ov c2o dnf c1ov c2ov    
MP3         c1ov c2ov                      
MP4   c1ov c2o     c1ov c2o       c1ov c2o              
B2PLYP         c1ov   c1ov                  
Configuration interaction CID   dnf dnf dnf c1ov c2ov     dnf                
CISD   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     dnf                
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   c1ov c2ov c1ov c2ov dnf c1ov c2ov c1ov c2ov dnf dnf       dnf        
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 dnf dnf dnf dnf dnf dnf
density functional B3LYP dnf dnf dnf c1ov c2o dnf dnf
Moller Plesset perturbation MP2FC dnf c1ov c2ov dnf c1ov c2ov c1ov c2ov c1ov 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.