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III.F.2.

Completed calculations for HCCF+ (fluoroacetylene cation)

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 ov
PM3 ov
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G4 e
CBS-Q 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) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
ROHF ov ov ov ov 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 ov ov ov ov ov ov
BLYP ov ov ov ov ov ov ov ov ov ov ov ov        
B1B95 ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
B3LYPultrafine         ov                   ov  
B3PW91 ov ov ov ov ov ov ov ov ov ov ov ov        
mPW1PW91 ov ov ov ov ov ov ov ov ov ov ov ov        
PBEPBE ov ov ov ov ov 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 ov ov ov   ov    
MP2=FULL ov ov ov ov ov ov ov ov ov ov ov ov        
ROMP2 ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
MP3         ov   o                  
MP3=FULL         ov   ov                  
MP4   ov     ov       ov              
B2PLYP         ov             ov        
Configuration interaction CID   ov ov ov ov     ov                
CISD   ov ov ov ov     ov                
Quadratic configuration interaction QCISD   ov ov o ov ov ov ov ov ov ov          
QCISD(T)         ov           ov     ov    
Coupled Cluster CCD   ov ov ov ov ov ov ov ov ov ov     ov    
CCSD         ov                      
CCSD(T)         ov           ov     ov    
CCSD(T)=FULL         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 ov ov
density functional B3LYP ov ov ov ov ov ov
Moller Plesset perturbation MP2 ov ov ov ov ov ov
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.