return to home page

III.F.2.

Completed calculations for ZnCH3 (Zinc monomethyl)

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 ov
PM3 ov
composite G1 e
G2MP2 e
G2 e
CBS-Q e

Methods with standard basis sets
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 ov ov ov ov ov ov ov ov ov ov    
ROHF ov ov ov ov ov ov ov ov ov      
density functional LSDA ov ov ov ov ov ov ov ov ov      
SVWN ov     ov   ov            
BLYP ov ov ov ov ov ov ov ov ov      
B1B95 ov ov ov ov ov ov ov ov ov      
B3LYP ov ov ov ov ov ov ov ov ov ov    
B3LYPultrafine       ov               ov
B3PW91 ov ov ov ov ov ov ov ov ov      
mPW1PW91 ov ov ov ov ov ov ov ov ov      
M06-2X       ov                
PBEPBE ov ov ov ov ov ov ov ov ov      
PBE1PBE       ov                
HSEh1PBE       ov                
TPSSh       ov   ov            
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov    
MP2=FULL ov ov ov ov ov ov ov ov ov      
ROMP2 ov ov ov ov ov ov ov ov ov      
MP3       ov   o            
MP3=FULL       ov   ov            
MP4 ov     ov       ov        
B2PLYP       ov             ov  
Configuration interaction CID ov ov ov ov     ov          
CISD ov ov ov ov     ov          
Quadratic configuration interaction QCISD ov ov ov ov ov ov ov ov ov      
QCISD(T)       ov                
Coupled Cluster CCD ov ov ov ov ov ov ov ov ov      
CCSD(T)       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
ROHF ov   ov   ov ov
density functional B3LYP ov   ov   ov ov
Moller Plesset perturbation MP2 ov   ov   ov ov
ROMP2 ov   ov   ov ov

Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* e
Coupled Cluster CCSD// MP2FC/6-31G* e
CCSD(T)// MP2FC/6-31G* e
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.