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III.F.2.

Completed calculations for H2S2 (HSSH)

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 o
composite G1 e
G2MP2 e
G2 e
G3 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 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 ov ov ov ov ov ov ov o ov ov ov 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     ov ov   ov     ov        
SVWN   ov     ov   ov                                
BLYP ov ov 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   ov     ov ov ov ov ov
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
B3LYPultrafine         ov   ov             ov     ov            
B3PW91 ov ov 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   ov     ov        
M06-2X         ov                                    
PBEPBE ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov ov   ov ov ov ov ov
PBEPBEultrafine         ov                                    
PBE1PBE         ov                                    
HSEh1PBE         ov                           ov        
TPSSh         ov   ov                                
Moller Plesset perturbation MP2 ov o ov ov ov ov 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 ov ov
MP3         ov   o                       ov        
MP3=FULL         ov   ov                                
MP4         ov     ov           ov         o        
B2PLYP         ov                 ov                  
B2PLYP=FULLultrafine         ov                                    
Configuration interaction CID         ov     ov                              
CISD   o     ov o                                  
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        
CCSD         ov     ov                              
CCSD(T)         ov ov   ov         ov ov   ov ov   ov ov ov ov ov
CCSD(T)=FULL         ov               ov 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 ov ov
density functional B1B95 ov ov        
B3LYP ov ov ov ov ov ov
Moller Plesset perturbation MP2 ov ov 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 e e e
MP2FC// B3LYP/6-31G* e e e e e
MP2FC// MP2FC/6-31G* e e e e e
MP4// HF/6-31G* e   e    
MP4// B3LYP/6-31G*   e e    
MP4// MP2/6-31G* e   e    
Coupled Cluster CCSD// HF/6-31G* e e e e e
CCSD(T)// HF/6-31G* e e e e e
CCSD// B3LYP/6-31G* e e e e  
CCSD(T)// B3LYP/6-31G* e e e e  
CCSD(T)//B3LYP/6-31G(2df,p)     e    
CCSD// MP2FC/6-31G* e e e e e
CCSD(T)// MP2FC/6-31G* e e e e e

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t1
PM3 s1c1t1
molecular mechanics DREIDING s1c1t1

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVDZ cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1   s1c1t1
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1   s1c1t1
Coupled Cluster CCSD(T)   s1c1t1      
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.