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III.F.2.

Completed calculations for OCSe (Carbonyl selenide)

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
CBS-Q 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-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov o ov ov ov ov ov o  
density functional LSDA 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     ov ov   ov  
B3LYP ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov ov
B3LYPultrafine                                 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 o     ov ov   o ov
PBE1PBE         ov                        
HSEh1PBE         ov                        
TPSSh         ov   ov                    
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov  
MP2=FULL ov ov ov ov ov ov ov ov ov ov     ov ov   ov  
MP3             o                    
MP3=FULL         ov   ov                    
MP4         ov                 ov      
B2PLYP         ov                 ov      
Configuration interaction CID         ov                        
CISD         ov                        
Quadratic configuration interaction QCISD ov ov ov ov ov ov   ov ov ov     ov        
QCISD(T)         ov                 ov      
Coupled Cluster CCD ov ov ov ov ov ov   ov ov ov     ov        
CCSD         ov                        
CCSD(T)         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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* e   e    
MP2FC// B3LYP/6-31G* e e e    
MP2FC// MP2FC/6-31G*     e e e
MP4// HF/6-31G* e   e    
MP4// B3LYP/6-31G*   e e    
MP4// MP2/6-31G*     e    
Coupled Cluster CCSD// B3LYP/6-31G* e        
CCSD(T)// B3LYP/6-31G* e   e    
CCSD(T)//B3LYP/6-31G(2df,p)     e    
CCSD// MP2FC/6-31G*       e e
CCSD(T)// MP2FC/6-31G*       e 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.