return to home page

III.F.2.

Completed calculations for ZnCH2 (Zinc methylene)

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 s1c1ov s2c1o s2c2ov
PM3 s1c1ov s2c1o s2c2ov
composite G1 s1c1e s2c1e s2c2e
G2MP2 s1c1e s2c1e s2c2e
G2 s1c1e s2c1e s2c2e
CBS-Q s1c1e s2c1e s2c2e

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 s1c1ov s2c1ov s2c2dnfv s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov    
ROHF s1c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c2ov      
density functional LSDA s1c1ov s2c1o s2c2o s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1o s2c2ov      
SVWN   s1c1o s2c1o s2c2o     s1c1o s2c1o s2c2o   s1c1o s2c1o s2c2o            
BLYP   s1c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c2ov      
B1B95 s1c1ov s2c1o s2c2o s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1o s2c2ov      
B3LYP s1c1ov s2c1o s2c2o s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1ov s2c2ov    
B3LYPultrafine         s1c1ov s2c1o s2c2ov               s1c1ov s2c2ov
B3PW91 s1c1ov s2c1o s2c2o s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1o s2c2ov      
mPW1PW91 s1c1ov s2c1o s2c2o s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1o s2c2ov      
M06-2X         s1c1ov s2c1o s2c2ov                
PBEPBE s2c2o s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c1o s2c2ov      
PBE1PBE         s1c1ov s2c1o s2c2ov                
HSEh1PBE         s1c1o s2c1o s2c2ov                
TPSSh         s1c1ov s2c1o s2c2ov   s1c1ov s2c1o s2c2ov            
Moller Plesset perturbation MP2 s1c1ov s2c1ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov    
MP2=FULL s1c1ov s2c1ov s2c2dnfv s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov      
ROMP2   s1c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c2ov      
MP3         s1c1ov s2c1o s2c2ov   s1c1o s2c1o s2c2o            
MP3=FULL         s1c1ov s2c1o s2c2ov   s1c1ov s2c1o s2c2ov            
MP4   s1c1ov s2c1o s2c2ov     s1c1ov s2c2ov       s1c1ov s2c1o s2c2ov        
B2PLYP         s1c1o s2c1o s2c2o             s1c1ov s2c1ov s2c2ov  
Configuration interaction CID   s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c2ov     s1c1ov s2c1ov s2c2ov          
CISD   s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c2ov     s1c1ov s2c1ov s2c2ov          
Quadratic configuration interaction QCISD   s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov      
QCISD(T)         s1c1ov s2c2ov                
Coupled Cluster CCD   s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov      
CCSD         s1c1ov s2c2ov                
CCSD(T)         s1c1ov s2c2ov                

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1c1ov s2c1ov s2c2ov   s1c1ov s2c1ov s2c2ov   s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov
ROHF s1c1ov s2c2ov   s1c1ov s2c2ov   s1c1ov s2c2ov s1c1ov s2c2ov
density functional B3LYP s1c1ov s2c1ov s2c2ov   s1c1ov s2c1ov s2c2ov   s1c1ov s2c1o s2c2ov s1c1ov s2c1o s2c2ov
Moller Plesset perturbation MP2 s1c1ov s2c1ov s2c2ov   s1c1ov s2c1ov s2c2ov   s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov
ROMP2 s1c1ov s2c2ov   s1c1ov s2c2ov   s1c1ov s2c2ov s1c1ov s2c2ov

Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* s2c2e
Coupled Cluster CCSD// MP2FC/6-31G* s2c2e
CCSD(T)// MP2FC/6-31G* s2c2e
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.