return to home page

III.F.2.

Completed calculations for CuCl (Copper monochloride)

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
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVTZ aug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov    
density functional LSDA ov ov ov ov ov ov ov ov ov ov        
SVWN   ov     ov   ov              
BLYP     ov ov ov ov ov ov ov ov        
B1B95     ov ov ov ov   ov ov ov        
B3LYP ov 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 ov ov ov ov ov ov        
M06-2X         ov                  
PBEPBE   ov ov ov ov ov ov ov ov ov ov      
PBEPBEultrafine         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        
MP3             o              
MP3=FULL         ov   ov              
MP4   ov     ov                  
B2PLYP         ov               ov  
Configuration interaction CID   ov ov ov ov     ov ov          
CISD   ov ov ov ov     ov ov          
Quadratic configuration interaction QCISD   ov ov ov ov ov   ov ov ov        
QCISD(T)       ov ov ov ov ov ov ov        
Coupled Cluster CCD   ov ov ov ov ov ov ov ov ov        
CCSD       ov ov ov ov ov ov ov        
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 B1B95 ov          
B3LYP ov   ov   ov ov
Moller Plesset perturbation MP2 ov   ov   ov ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p) aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* e  
MP2FC// B3LYP/6-31G* e  
MP2FC// MP2FC/6-31G*   e
MP4// HF/6-31G* e  
Coupled Cluster CCSD// B3LYP/6-31G* e  
CCSD(T)// B3LYP/6-31G* e  
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.