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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
composite G1 c1e
G2MP2 c1e
G2 c1e
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov
density functional LSDA c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2o c1o c2o c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1ov c2ov   c1o c2ov c1ov c2ov   c1ov c2ov  
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 c1o c2ov c1o c2ov   c1o c2ov c1o c2ov   c1ov c2ov  
B1B95 c1o c2ov c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov   c1o c2ov c1ov c2o   c1ov c2ov  
B3LYP c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
B3LYPultrafine   c1ov c2ov     c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1o c1ov c2ov   c1ov c2ov  
B3PW91 c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1o c2ov c1ov c2ov   c1ov c2ov  
mPW1PW91 c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1o c2ov c1ov c2ov   c1ov c2ov  
M06-2X c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1o c2ov c1ov c2ov   c1ov c2ov  
PBEPBE c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov   c1o c2ov c1o c2ov   c1ov c2ov  
PBEPBEultrafine   c1o c2ov     c1o c2ov c1o c2ov c1o c2ov c1o c2ov     c1o c2ov c1o c2ov c1ov c2ov c1o c2ov   c1o c2ov c1o c2ov   c1ov c2ov  
PBE1PBE c1o c2ov c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1o c2ov c1ov c2ov   c1ov c2ov  
HSEh1PBE c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1o c2ov c1ov c2ov   c1ov c2ov  
TPSSh c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
wB97X-D c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c2ov    
B97D3 c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1ov c2ov c1o c2ov   c1o c2ov
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-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
MP2=FULL c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
MP3         c1o c2ov   c1o c2ov       c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov         c1ov c2ov  
MP3=FULL   c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov   c1ov c2ov  
MP4   c1o c2o     c1o c2o       c1o c2o   c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov   c1o c2ov  
MP4=FULL   c1o     c1o       c1o   c1o c2ov   c1o c2ov c1o c2ov   c1o c2ov c1o c2ov   c1o c2ov  
B2PLYP c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov   c1o c2ov c1ov c2ov   c1ov c2ov  
B2PLYP=FULL c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov   c1o c2ov c1ov c2ov   c1ov c2ov  
B2PLYP=FULLultrafine c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov   c1o c2ov c1ov c2ov      
Configuration interaction CID   c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov     c1ov c2ov     c1ov c2ov               c1ov c2ov  
CISD   c1o c2ov c1o c2ov c1o c2ov c1o c2ov     c1ov c2ov     c1ov c2ov               c1ov c2ov  
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-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o         c1o c2o              
QCISD(T)=FULL                             c1ov     c1ov    
QCISD(TQ)         c1ov                              
QCISD(TQ)=FULL                     c1dnf                  
Coupled Cluster CCD   c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov   c1ov c2ov  
CCSD         c1o c2ov         c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c2ov c1ov c2ov  
CCSD=FULL         c1o c2ov         c1ov c2ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2ov c1o c2ov c1ov c2ov c1dnf c1ov c2ov  
CCSD(T)         c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov c1ov c1ov c2ov c1ov c2ov  
CCSD(T)=FULL         c1o c2ov           c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c1ov c2ov c1o c2ov  
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-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 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2o
density functional B3LYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov
PBEPBE                 c1o c2ov
wB97X-D c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov      
Moller Plesset perturbation MP2 c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov 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.