return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Resources > Info on Results > Calculations Done > One molecule

Completed calculations for S3- (Sulfur trimer anion)

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 PM3 o
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(D+d)Z cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF ov o ov o ov ov ov ov ov ov   ov ov ov ov ov ov   ov
ROHF   o ov o 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      
BLYP 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      
B3LYP ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov ov ov  
B3LYPultrafine         ov                     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 ov ov ov      
M06-2X ov ov ov ov ov ov ov ov ov ov ov   ov ov ov ov      
PBEPBE ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov      
HSEh1PBE ov ov ov ov ov ov o ov ov ov   ov ov ov ov ov      
TPSSh         ov   ov     ov       ov          
wB97X-D     ov   ov   ov   ov     ov ov ov   ov      
B97D3   ov     ov   ov   ov   ov ov   ov   ov     ov
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(D+d)Z cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 ov o ov o ov ov ov ov ov ov   ov ov ov ov ov ov ov  
MP2=FULL ov o ov o ov ov ov ov ov ov   ov ov ov ov ov ov ov  
ROMP2 ov   ov o ov ov ov ov ov ov   ov ov ov ov        
MP3         ov   o                        
MP3=FULL         ov   ov                        
MP4   o     ov       ov         ov          
B2PLYP=FULLultrafine         ov               ov ov   ov      
Configuration interaction CID   o ov o ov     ov                      
CISD   o ov o ov     ov                      
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(D+d)Z cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   ov ov ov ov ov ov ov ov ov   ov ov ov ov ov ov ov  
QCISD(T)         ov             ov ov ov ov ov      
Coupled Cluster CCD   o ov o ov ov ov ov ov ov   ov ov ov ov ov ov ov  
CCSD         ov               ov ov          
CCSD(T)         ov             ov ov ov ov ov      
CCSD(T)=FULL         ov             ov ov ov ov ov      
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(D+d)Z cc-pV(T+d)Z daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF o ov o ov o o     ov
density functional B3LYP ov ov ov ov ov ov     ov
PBEPBE                 ov
Moller Plesset perturbation MP2 o ov o ov o o     ov
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.