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III.F.2.

Completed calculations for CaO (Calcium 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 e
G2MP2 e
G2 e
G3B3 e
G3MP2 e
G4 e

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-pVTZ
hartree fock HF 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      
SVWN   ov     ov   ov            
BLYP ov ov ov ov ov ov ov ov ov ov      
B1B95     ov ov ov ov   ov ov ov      
B3LYP ov   ov ov ov ov ov ov ov ov   ov  
B3PW91 ov ov ov ov ov ov ov ov ov ov      
mPW1PW91 ov ov ov ov ov ov ov ov ov ov      
M06-2X         ov                
PBEPBE ov ov ov ov ov ov ov ov ov ov      
PBEPBEultrafine         ov                
PBE1PBE         ov                
HSEh1PBE         ov                
TPSSh         ov   ov            
Moller Plesset perturbation MP2 ov ov ov ov   ov ov ov ov ov   ov  
MP2=FULL ov ov ov ov ov ov ov ov ov ov      
MP3             o            
MP3=FULL         ov   ov            
MP4 ov ov     ov       ov ov      
B2PLYP         ov               ov
Configuration interaction CID   ov     ov       ov ov      
CISD         ov       ov ov      
Quadratic configuration interaction QCISD ov ov   ov                  
QCISD(T)   ov   ov                  
Coupled Cluster CCD ov ov   ov ov ov ov ov ov ov      
CCSD     o   ov                
CCSD(T)     ov ov ov   ov ov ov 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
density functional B1B95 ov          
B3LYP ov   ov   ov ov
Moller Plesset perturbation MP2 ov   ov   ov ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p)
Moller Plesset perturbation MP2FC// HF/6-31G* e
MP2FC// B3LYP/6-31G* e
MP4// HF/6-31G* e
Coupled Cluster CCSD// B3LYP/6-31G* e
CCSD(T)// B3LYP/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.