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III.F.2.

Completed calculations for SO (Sulfur 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 s1o s2o
PM3 s1o s2o
composite G1 s1e s2e
G2MP2 s1e s2e
G2 s1e s2e
G3 s1e s2e
G3B3 s1e s2e
G3MP2 s1e
CBS-Q s1e s2e
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-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov    
ROHF   s1ov s1ov   s1o s1o s1ov s1o         s1ov s1ov         s1ov        
density functional LSDA s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov s1ov s2ov   s1ov s2ov s2ov   s1ov        
SVWN   s1ov s2ov     s1ov s2o   s1ov s2ov                                
BLYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov s1ov s2ov   s1ov     s1ov        
B1B95 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov
B3LYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov    
B3LYPultrafine         s1ov s2ov                                    
B3PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov s1ov s2ov   s1ov     s1ov        
mPW1PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov s1ov s2ov   s1ov     s1ov        
M06-2X         s1ov s2ov                                    
PBEPBE s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov   s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s1ov      
PBEPBEultrafine         s1ov                                    
HSEh1PBE         s1ov                                    
Moller Plesset perturbation MP2FC s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov
MP2FU s2ov s1ov s2ov s2ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov     s1ov s2ov s2ov s1ov s1ov s2ov s2ov   s1ov s1ov s1ov s1ov s1ov
PMP2         s1o   s1o                                
ROMP2                                     s1ov        
MP3         s1ov s2ov                                    
MP4   s2ov     s1ov s2ov     s1ov s2ov         s1ov         s1ov        
B2PLYP         s1ov s2ov   s1ov s2ov                                
Configuration interaction CID   s2ov s2ov s2ov s1ov s2ov     s1ov s2ov                              
CISD   s1o s2ov s2ov s2ov s1ov s2ov s1o   s2ov                              
Quadratic configuration interaction QCISD   s1ov s2ov s2ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov     s1ov s2ov s1ov s2ov         s1o s1ov      
QCISD(T)         s1ov s2ov     s1ov         s2ov s2ov   s2ov s2ov            
Coupled Cluster CCD   s2ov s2ov s2ov s1ov s2ov s2ov s2ov s1ov s2ov s2ov s2ov     s1ov s2ov s2ov   s2ov s2ov   s1o s1ov s1ov    
CCSD         s1ov s2ov     s1ov                              
CCSD(T)   s1ov     s1ov s2ov s1ov s1ov s1ov s1ov   s1ov   s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov s2ov   s1ov s1ov s1ov s1ov
CCSD(T)=FULL         s1ov s2ov               s1ov s1ov s2ov s1ov s1ov s2ov s1o s1ov s1ov s1ov s1ov
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
density functional B1B95 s1ov s1ov        
B3LYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
Moller Plesset perturbation MP2FC s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
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* s1e s1e s1e s1e s1e
MP2FC// B3LYP/6-31G* s1e s1e s1e s1e s1e
MP2FC// MP2FC/6-31G* s1e s1e s1e s1e s2e
MP4// HF/6-31G* s1e   s1e    
MP4// B3LYP/6-31G*   s1e s1e    
MP4// MP2/6-31G* s1e   s1e    
Coupled Cluster CCSD// HF/6-31G* s1e s1e s1e s1e s1e
CCSD(T)// HF/6-31G* s1e s1e s1e s1e s1e
CCSD// B3LYP/6-31G* s1e s1e s1e s1e  
CCSD(T)// B3LYP/6-31G* s1e s1e s1e s1e  
CCSD(T)//B3LYP/6-31G(2df,p)     s1e    
CCSD// MP2FC/6-31G* s1e s1e s1e s1e s2e
CCSD(T)// MP2FC/6-31G* s1e s1e s1e s1e s2e
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.