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III.F.2.

Completed calculations for ZnCl2 (Zinc dichloride)

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 c1o
PM3 c1o
composite G1 c1e
G2MP2 c1e
G2 c1e
CBS-Q c1e
Methods with standard basis sets
3-21G 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP aug-cc-pVTZ
hartree fock HF c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov  
density functional LSDA c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
BLYP c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
B1B95   c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
B3LYP c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov  
B3LYPultrafine     c1ov              
B3PW91 c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
mPW1PW91 c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
PBEPBE c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
Moller Plesset perturbation MP2FC c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov  
MP2FU c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
ROMP2   c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
MP3     c1ov              
MP4     c1ov       c1ov      
Configuration interaction CID   c1ov c1ov     c1ov        
CISD   c1ov c1ov     c1ov        
Quadratic configuration interaction QCISD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
QCISD(T)     c1ov              
Coupled Cluster CCD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
CCSD(T)     c1ov              
CCSD(T)=FULL     c1ov c2o              
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov   c1ov   c1ov c1ov
density functional B3LYP c1ov   c1ov   c1ov c1ov
Moller Plesset perturbation MP2FC c1ov   c1ov   c1ov c1ov
ROMP2 c1ov   c1ov   c1ov c1ov
Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* c1e
Coupled Cluster CCSD// MP2FC/6-31G* c1e
CCSD(T)// MP2FC/6-31G* c1e
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.