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III.F.2.

Completed calculations for ZnCN (Zinc monocyanide)

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 c1ov
PM3 c1ov
composite G1 c1e
G2MP2 c1e
G2 c1e
CBS-Q c1e

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) TZVP cc-pVTZ aug-cc-pVTZ
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
ROHF c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
density functional LSDA c1ov c1ov c1ov c1ov c2ov c2ov c1ov c1ov c1ov c1ov      
SVWN   c1ov     c1o   c1ov            
BLYP c1ov c1ov c1ov c1ov c2ov c2ov c1ov c1ov c1ov c1ov      
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
B3LYPultrafine         c1ov               c1ov
B3PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
mPW1PW91 c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
M06-2X         c1ov                
PBEPBE c1ov c1ov c1ov c1ov c2ov c2ov c1ov c1ov c1ov c1ov      
PBE1PBE         c1ov                
HSEh1PBE         c1ov                
TPSSh         c1o   c1ov            
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c2ov c2ov c1ov c1ov c1ov c1ov c1ov    
MP2=FULL c1ov c1ov c1ov c1ov c2ov c2ov c1ov c1ov c1ov c1ov      
ROMP2 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
MP3         c1ov   c1o            
MP3=FULL         c1ov   c1ov            
MP4   c1ov             c1ov        
B2PLYP         c1ov             c1ov  
Configuration interaction CID   c1ov c1ov c1ov c1ov     c1ov          
CISD   c1ov c1ov c1ov c1ov     c1ov          
Quadratic configuration interaction QCISD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
QCISD(T)         c1ov                
Coupled Cluster CCD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
CCSD         c1ov                
CCSD(T)         c1ov   c1ov            

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
ROHF c1ov   c1ov   c1ov c1ov
density functional B3LYP c1ov   c1ov   c1ov c1ov
Moller Plesset perturbation MP2 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* c2e
Coupled Cluster CCSD// MP2FC/6-31G* c2e
CCSD(T)// MP2FC/6-31G* c2e
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.