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III.F.2.

Completed calculations for HCF (Fluoromethylene)

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 s1o
composite G1 s1e s2e
G2MP2 s1e s2e
G2 s1e s2e
G3 s1e s2e
G3B3 s1e s2e
G3MP2 s1e
G4 s1e s2e
CBS-Q s1e s2e

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-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov
density functional LSDA s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov     s1ov s1ov   s1ov     s1ov
SVWN   s1ov s2ov     s1ov s2ov   s1ov s2ov                        
BLYP   s1ov s2ov s1ov s2ov s1o s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov     s1ov s2ov s1ov s2ov   s1ov     s1ov
B1B95 s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov     s1ov s2ov s1ov s2ov   s1ov s2ov     s1ov
B3LYP s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov
B3LYPultrafine         s1ov s2ov   s1ov             s1ov     s1ov s2ov    
B3PW91   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov     s1ov s2ov s1ov s2ov   s1ov     s1ov
mPW1PW91 s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov     s1ov s2ov s1ov s2ov   s1ov     s1ov
M06-2X         s1ov s2ov                            
PBEPBE   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov   s1ov s2ov s1ov s2ov   s1ov s2ov s1ov   s1ov
PBEPBEultrafine         s1ov s2ov                            
PBE1PBE         s1ov s2ov                            
HSEh1PBE         s1ov s2ov                            
TPSSh         s1ov s2ov   s1ov s2ov                        
Moller Plesset perturbation MP2   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov   s1ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov   s1ov
MP2=FULL   s1ov s2ov s2ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov       s1ov s2ov s2ov   s1ov      
MP3         s1ov s2ov   s1o s2o                        
MP3=FULL         s1ov s2ov   s1ov s2ov                        
MP4   s2ov     s1ov s2ov     s1ov           s1ov          
B2PLYP         s1ov s2ov                 s1ov s2ov          
B2PLYP=FULLultrafine         s1ov                            
Configuration interaction CID   s2ov s2ov s2ov s1ov s2ov     s1ov s2ov                      
CISD   s1o s2ov s2ov s2ov s1ov s2ov s1o   s2ov                      
Quadratic configuration interaction QCISD   s1ov s2ov s2ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov       s1ov s2ov s2ov          
QCISD(T)   s2ov     s1ov s2ov s2ov s2ov s1ov s2ov         s2ov s2ov   s2ov      
Coupled Cluster CCD   s2ov s2ov s2ov s1ov s2ov s2ov s2ov s1ov s2ov         s1ov s2ov s2ov          
CCSD   s2ov     s1ov s2ov s2ov s2ov s1ov s2ov         s2ov s2ov          
CCSD(T)   s2ov     s1ov s2ov s1ov s2ov s2ov s1ov s2ov         s2ov s2ov   s2ov      
CCSD(T)=FULL         s2ov                            

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1ov s2ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov
density functional B1B95 s1ov s1ov        
B3LYP s1ov s2ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov
Moller Plesset perturbation MP2 s1ov s2ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* s1e s1e s1e s1e s1e s1e
MP2FC// B3LYP/6-31G* s1e s1e s1e s1e s1e s1e
MP2FC// MP2FC/6-31G* s1e s1e s1e s1e s2e s1e
MP4// HF/6-31G* s1e   s1e     s1e
MP4// B3LYP/6-31G*   s1e s1e     s1e
MP4// MP2/6-31G* s1e   s1e     s1e
Coupled Cluster CCSD// HF/6-31G* s1e s1e s1e s1e s1e s1e
CCSD(T)// HF/6-31G* s1e s1e s1e s1e s1e s1e
CCSD// B3LYP/6-31G* s1e s1e s1e s1e   s1e
CCSD(T)// B3LYP/6-31G* s1e s1e s1e s1e   s1e
CCSD(T)//B3LYP/6-31G(2df,p)     s1e     s1e
CCSD// MP2FC/6-31G* s1e s1e s1e s1e s2e s1e
CCSD(T)// MP2FC/6-31G* s1e s1e s1e s1e s2e s1e
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.