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 s1c1o s2c1o s2c2o
PM3 s1c1o s2c1o s2c2o
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 aug-cc-pVTZ
hartree fock HF dnf 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  
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 s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov    
SVWN   s1c1o s2c1o s2c2o     s1c1o s2c1o s2c2o   s1c1o s2c1o s2c2o          
BLYP   s1c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c2ov    
B1B95 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    
B3LYP s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov  
B3LYPultrafine         s1c1ov s2c1ov s2c2ov              
B3PW91 s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov    
mPW1PW91 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    
M06-2X         s1c1ov s2c1ov s2c2ov              
PBEPBE s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c1ov s2c2ov    
HSEh1PBE         s1c1o s2c1o s2c2ov              
Moller Plesset perturbation MP2FC 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  
MP2FU dnf 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 s2c1ov s2c2ov              
MP4   s1c1ov s2c1ov s2c2ov     s1c1ov s2c2ov       s1c1ov s2c1ov s2c2ov      
B2PLYP         s1c1ov s2c1ov s2c2ov   s1c1ov s2c1ov s2c2ov          
Configuration interaction CID   s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c2ov     s1c1ov s2c1ov s2c2ov        
CISD   s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c2ov     s1c1ov s2c1ov s2c2ov        
Quadratic configuration interaction QCISD   s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov    
QCISD(T)         s1c1ov s2c2ov              
Coupled Cluster CCD   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    
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 s2c1ov s2c2ov s1c1ov s2c1ov s2c2ov
Moller Plesset perturbation MP2FC 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.