Completed calculations for ZnS (Zinc sulfide)
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 
s1e 
G2MP2 
s1e 
G2 
s1e 
CBSQ 
s1e 
Methods with standard basis sets


STO3G 
321G 
321G* 
631G 
631G* 
631G** 
631+G** 
6311G* 
6311G** 
631G(2df,p) 
TZVP 
ccpVDZ 
ccpVTZ 
ccpVQZ 
augccpVDZ 
augccpVTZ 
augccpVQZ 
hartree fock 
HF 
s1o 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1o 
s1ov 
s1ov 
s1o 
density functional 
LSDA 
s1o 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 

s1ov 
s1ov 

s1ov 
s1ov 

BLYP 
s1o 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 

s1ov 
s1ov 




B1B95 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 

s1ov 
s1ov 

s1ov 
s1ov 

B3LYP 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1o 
s1ov 
s1ov 
s1ov 
B3LYPultrafine 




s1ov 










s1ov 

B3PW91 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 

s1ov 
s1ov 




mPW1PW91 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 

s1ov 
s1ov 

s1ov 
s1ov 

PBEPBE 
s1o 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 

s1ov 
s1ov 

s1ov 
s1ov 

PBE1PBE 




s1ov 












TPSSh 




s1ov 

s1ov 










Moller Plesset perturbation 
MP2 

s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1o 
s1o 

s1o 
s1o 

MP2=FULL 

s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov s2ov 

s1ov 
s1ov 

s1o 
s1o 

MP3 




s1ov 

s1o 










MP3=FULL 




s1ov 

s1ov 










MP4 

s1ov 


s1ov 



s1ov 



s1ov 




B2PLYP 












s1ov 




Configuration interaction 
CID 

s1ov 
s1ov 
s1ov 
s1ov 


s1ov 









CISD 

s1ov 
s1ov 
s1ov 
s1ov 


s1ov 









Quadratic configuration interaction 
QCISD 

s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 

s1ov 
s1ov 

s1ov 
s1ov 

QCISD(T) 




s1ov 






s1ov 
s1ov 




Coupled Cluster 
CCD 

s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 

s1ov 
s1ov 

s1ov 
s1ov 

CCSD 




s1ov 






s1ov 
s1ov 




CCSD(T) 




s1ov 






s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
s1ov 
CCSD(T)=FULL 











s1ov 
s1ov 

s1ov 
s1ov 

Methods with effective core potentials (select basis sets)


CEP31G 
CEP31G* 
CEP121G 
CEP121G* 
LANL2DZ 
SDD 
hartree fock 
HF 
s1ov 

s1ov 

s1ov 
s1ov 
density functional 
B3LYP 
s1ov 

s1ov 

s1ov 
s1ov 
Moller Plesset perturbation 
MP2 
s1ov 

s1ov 

s1ov 
s1ov 
Single point energy calculations (select basis sets)


augccpVTZ 
Moller Plesset perturbation 
MP2FC// MP2FC/631G* 
s1e 
Coupled Cluster 
CCSD// MP2FC/631G* 
s1e 
CCSD(T)// MP2FC/631G* 
s1e 
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (321G, 321G*, 631G, ...) see the
glossary in section I.C.
Predefined means the basis set used is determined by the method.