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III.F.2.

Completed calculations for ClF3 (Chlorine trifluoride)

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 c1o c2ov
PM3 c2ov
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e
G3MP2 c1e
G4 c1e
CBS-Q c1e

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov        
SVWN   c1ov     c1ov   c1ov                        
BLYP c1ov c1ov c1ov c1o c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov        
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov        
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c1ov c1ov c1ov c1ov c1ov c1ov
B3LYPultrafine         c1ov   c1ov             c1ov   c1ov      
B3PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov        
mPW1PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov        
M06-2X         c1ov                            
PBEPBE c1ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov      
PBEPBEultrafine         c1ov                            
PBE1PBE         c1ov                            
HSEh1PBE         c1ov                            
TPSSh         c1ov   c1ov                        
Moller Plesset perturbation MP2   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov   c1o c1ov c1ov
MP2=FULL   c1ov     c1ov c1ov c1ov c1ov c1ov       c1ov c1ov c1ov   c1ov c1ov c1ov
MP3         c1ov   c1o                        
MP3=FULL         c1ov   c1ov                        
MP4         c1ov                 c1ov          
B2PLYP         c1ov                 c1ov          
B2PLYP=FULLultrafine         c1ov                            
Configuration interaction CID         c1ov                            
CISD         c1ov                            
Quadratic configuration interaction QCISD   c1ov     c1ov c1ov c1ov c1ov c1ov                    
Coupled Cluster CCD         c1ov                         c1ov c1ov
CCSD         c1ov                            
CCSD(T)         c1ov                         c1ov c1ov
CCSD(T)=FULL                                   c1ov c1ov

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov
density functional B1B95 c1ov c1ov        
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov
Moller Plesset perturbation MP2 c1ov c1o c1ov c1ov c1ov c1ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* c1e c1e c1e c1e  
MP2FC// B3LYP/6-31G* c1e c1e c1e c1e  
MP2FC// MP2FC/6-31G*   c1e c1e c1e c1e
MP4// HF/6-31G* c1e c1e c1e    
MP4// B3LYP/6-31G*   c1e c1e    
MP4// MP2/6-31G*     c1e    
Coupled Cluster CCSD// HF/6-31G*   c1e c1e    
CCSD(T)// HF/6-31G*   c1e c1e    
CCSD// B3LYP/6-31G* c1e c1e      
CCSD(T)// B3LYP/6-31G* c1e c1e      
CCSD(T)//B3LYP/6-31G(2df,p)     c1e    
CCSD// MP2FC/6-31G*   c1e c1e c1e c1e
CCSD(T)// MP2FC/6-31G*   c1e c1e c1e c1e
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.