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III.F.2.

Completed calculations for BrF3 (Bromine 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
composite G1 e
G2MP2 e
G2 e
G3B3 e
G4 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-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF ov ov ov ov o 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  
SVWN   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  
B3LYP 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 ov  
M06-2X         ov                      
PBEPBE   ov ov ov ov 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 ov ov ov  
MP2=FULL   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    
B2PLYP=FULLultrafine         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 ov            
QCISD(T)         ov                      
Coupled Cluster CCD   ov ov ov ov ov ov ov ov ov            
CCSD         ov                      
CCSD(T)         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) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* e   e    
MP2FC// B3LYP/6-31G* e e e    
MP2FC// MP2FC/6-31G*     e e e
MP4// HF/6-31G* e   e    
MP4// B3LYP/6-31G*   e e    
MP4// MP2/6-31G*     e    
Coupled Cluster CCSD// B3LYP/6-31G* e        
CCSD(T)// B3LYP/6-31G* e        
CCSD(T)//B3LYP/6-31G(2df,p)     e    
CCSD// MP2FC/6-31G*       e e
CCSD(T)// MP2FC/6-31G*       e 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.