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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 s1ov s2ov
PM3 s1ov s2ov
composite G1 s1e s2e
G2MP2 s1e s2e
G2 s1e s2e
G3 s1e s2e
G3B3 s1e s2e
G3MP2 s1e
G4 s1e s2e
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 s2ov s1ov    
ROHF   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov     s1ov s1ov s1ov s1ov s1ov 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 s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov   s1ov        
SVWN   s1ov s2ov     s1ov s2o s1ov s1ov s2ov s1ov s1ov s1ov     s1ov s1ov   s1ov s1ov            
BLYP 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 s2o      
B1B95 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 s1ov s2ov 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 s2ov s1ov    
B3LYPultrafine         s1ov s2ov             s1ov s1ov s1ov   s1ov s1ov s2ov            
B3PW91 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 s2ov      
mPW1PW91 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        
M06-2X s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov            
PBEPBE s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s1ov      
PBEPBEultrafine         s1ov             s1ov s1ov s1ov   s1ov s1ov            
PBE1PBE s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov            
HSEh1PBE s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov            
TPSSh   s1ov s1ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov       s1ov s1ov s1ov   s1ov s1ov            
Moller Plesset perturbation MP2 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 s2ov s1ov s1ov s1ov
MP2=FULL 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 s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov
PMP2         s1o   s1o                                
ROMP2 s1o s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov     s1ov        
MP3         s1ov s2ov   s1ov s2o         s1ov s1ov s1ov                  
MP3=FULL         s1ov s2ov   s1ov s2ov         s1ov s1ov s1ov                  
MP4   s1ov s2ov     s1ov s2ov     s1ov s1ov s2ov     s1ov s1ov s1ov   s1ov s1ov   s1ov s2ov      
MP4=FULL   s1ov     s1ov       s1ov       s1ov s1ov   s1ov s1ov            
B2PLYP         s1ov s2ov                                    
Configuration interaction CID   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov                              
CISD   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1o   s1ov s2ov                              
Quadratic configuration interaction QCISD   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   s1o s1ov s2ov      
QCISD(T)         s1ov s2ov     s1ov       s1ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov     s2ov      
Coupled Cluster CCD   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   s1o s1ov s1ov    
CCSD         s1ov s2ov     s1ov       s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s2ov      
CCSD=FULL         s1ov             s1ov s1ov s1ov s1ov s1ov s1ov s1ov          
CCSD(T)   s1ov     s1ov s2ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s1ov s1ov
CCSD(T)=FULL         s1ov s2ov             s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s2ov s1o s1ov s2ov 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 MP2 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.