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III.F.2.

Completed calculations for B2Cl4 (Diboron tetrachloride)

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
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e
G3MP2 c1e
G4 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
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov    
SVWN   c1o     c1o   c1o                    
BLYP c1ov c1ov   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 c2ov c1ov c1ov c1ov   c1ov
B3LYPultrafine         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         c1o                        
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov    
PBEPBEultrafine         c1ov                        
PBE1PBE         c1o                        
HSEh1PBE         c1o                        
TPSSh         c1ov   c1ov                    
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov c1o c1ov c1ov c1ov   c1ov c2ov c1ov c1ov     c1o
MP2=FULL         c1ov     c1ov c1ov               c1o
MP3         c1ov   c1o                    
MP3=FULL         c1ov   c1ov                    
B2PLYP         c1o                 c1ov      
B2PLYP=FULLultrafine         c1ov                        
Quadratic configuration interaction QCISD   c1ov       c1ov 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 c1ov 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    
MP2FC// B3LYP/6-31G*   c1e      
MP2FC// MP2FC/6-31G* c1e c1e c1e c1e c1e
MP4// MP2/6-31G* c1e        
Coupled Cluster CCSD// HF/6-31G*     c1e    
CCSD(T)// HF/6-31G*     c1e    
CCSD// MP2FC/6-31G* c1e c1e c1e   c1e
CCSD(T)// MP2FC/6-31G* c1e c1e c1e   c1e

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t1

Methods with standard basis sets
3-21G 6-31G* 6-31+G**
hartree fock HF s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1
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.