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III.F.2.

Completed calculations for BCl3 (Borane, trichloro-)

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 o
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G3MP2 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) 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 ov 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        
SVWN   ov     ov   ov                        
BLYP ov 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 o ov ov ov ov    
B3LYPultrafine         ov                 ov   ov      
B3PW91 ov 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 ov      
PBEPBEultrafine         ov                            
PBE1PBE         ov                            
HSEh1PBE         ov                            
TPSSh         ov   ov                        
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov o ov ov   ov ov ov ov   o o o
MP2=FULL   ov     ov ov ov ov ov       ov   ov   ov o o
MP3         ov   o                        
MP3=FULL         ov   ov                        
MP4         ov                 ov          
B2PLYP         ov                 ov          
B2PLYP=FULLultrafine         ov                            
Configuration interaction CID         ov                            
CISD         ov                            
Quadratic configuration interaction QCISD   ov     ov ov ov ov ov         ov          
Coupled Cluster CCD         ov                            
CCSD         ov                            
CCSD(T)                         ov ov ov ov   ov o
CCSD(T)=FULL         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 ov ov
density functional B1B95 ov ov        
B3LYP ov ov ov ov ov ov
Moller Plesset perturbation MP2 ov ov 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 e e  
MP2FC// B3LYP/6-31G*   e e e  
MP2FC// MP2FC/6-31G* e e e e e
MP4// HF/6-31G* e e e    
MP4// B3LYP/6-31G*   e e    
MP4// MP2/6-31G* e   e    
Coupled Cluster CCSD// HF/6-31G*   e e    
CCSD(T)// HF/6-31G*   e e    
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 e e e
CCSD(T)// MP2FC/6-31G* e e e 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.