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III.F.2.

Completed calculations for CuCH3 (monomethyl copper)

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
composite G1 e
G2MP2 e
G2 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) cc-pVTZ aug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov    
density functional BLYP ov ov ov ov ov ov ov ov ov    
B3LYP ov ov ov ov ov ov ov ov ov    
B3LYPultrafine                     ov
B3PW91 ov ov ov ov ov ov ov ov ov    
mPW1PW91 ov ov ov ov ov ov ov ov ov    
PBEPBE ov ov ov ov ov ov ov ov ov    
TPSSh       ov   ov          
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov    
MP2=FULL ov ov ov ov ov ov ov ov ov    
MP3           o          
MP3=FULL       ov   ov          
MP4 ov     ov              
B2PLYP                   ov  
Configuration interaction CID ov ov ov ov     ov ov      
CISD ov ov ov ov     ov ov      
Quadratic configuration interaction QCISD o o o o o o ov ov o    
QCISD(T)     o ov ov ov ov ov ov    
Coupled Cluster CCD ov ov ov ov ov ov ov ov ov    
CCSD     o o o o o o o    
CCSD(T)     ov ov ov ov ov ov 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
density functional B3LYP ov   ov   ov ov
Moller Plesset perturbation MP2 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.