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III.F.2.

Completed calculations for Cu2 (Copper dimer)

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 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) TZVP cc-pVTZ aug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov    
density functional SVWN ov     o   ov            
BLYP ov ov ov ov ov ov     ov      
B3LYP ov 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            
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    
MP2=FULL     ov ov ov ov ov ov ov      
MP3           o            
MP3=FULL       ov   ov            
MP4 ov     ov                
B2PLYP       ov             ov  
Configuration interaction CID     ov ov     ov ov        
CISD ov ov   ov     ov ov        
Quadratic configuration interaction QCISD             ov ov        
Coupled Cluster CCD           ov ov ov ov      
CCSD(T)             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.