return to home page

III.F.2.

Completed calculations for B2 (Boron diatomic)

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 s1ov s2ov s3ov
PM3 s1ov s2ov s3ov
composite G1 s1e s2e s3e
G2MP2 s1e s2e s3e
G2 s1e s2e s3e
G3 s1e s2e s3e
G3B3 s1e s2e s3e
G3MP2 s1e
G4 s1e s2e s3e
CBS-Q s1e s2e s3e

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 cc-pCVDZ cc-pCVTZ
hartree fock HF s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3o s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s1ov
ROHF s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s3ov   s1ov s1ov s3ov s1ov s3ov s1ov s1ov s3ov s1ov s3ov s1ov s3ov    
density functional LSDA s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov    
SVWN   s1ov s2ov s3ov     s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov     s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov        
BLYP s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov         s1ov s2ov s3ov    
B1B95 s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s2ov s3ov s1ov s2ov s3ov s1ov s1ov
B3LYP s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s1ov
B3LYPultrafine   s1ov s2ov s3ov     s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov       s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov        
B3PW91 s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov         s1ov s2ov s3ov    
mPW1PW91 s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov    
M06-2X s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov        
PBEPBE s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s2ov s3ov s1ov s2ov s3ov    
PBEPBEultrafine   s1ov s2ov s3ov     s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov       s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov        
PBE1PBE s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov        
HSEh1PBE s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov        
TPSSh   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov       s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov        
Moller Plesset perturbation MP2 s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s1ov
MP2=FULL s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s1ov
PMP2         s1o   s1o                            
ROMP2 s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov   s1ov s1ov s3ov s1ov s3ov   s1ov s3ov     s3ov    
MP3         s1ov s2ov s3ov   s1ov s2ov s3ov         s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov              
MP3=FULL         s1ov s2ov s3ov   s1ov s2ov s3ov         s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov              
MP4   s1ov s2ov s3ov     s1ov s2ov s3ov       s1ov s2ov s3ov     s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov        
MP4=FULL   s1ov s2ov s3ov     s1ov s2ov s3ov       s1ov s2ov s3ov       s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov        
B2PLYP s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov        
B2PLYP=FULL s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov        
Configuration interaction CID   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov     s1ov s2ov s3ov                          
CISD   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov     s1ov s2ov s3ov                          
Quadratic configuration interaction QCISD   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s3ov    
QCISD(T)         s1ov s2ov s3ov             s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov   s2ov s3ov    
QCISD(T)=FULL         s2ov s3ov   s2ov s3ov           s2ov s3ov s2ov s3ov s2ov s3ov s2ov s3ov s2ov s3ov s2ov s3ov      
QCISD(TQ)         s2ov   s2ov           s2ov s2ov s2ov s2ov s2ov s2ov      
QCISD(TQ)=FULL         s2ov s3ov   s2ov s3ov           s2ov s3ov s3ov s2ov s3ov s2ov s3ov s2ov s3ov s2ov s3ov      
Coupled Cluster CCD   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov   s3ov s1ov s1ov
CCSD         s1ov s2ov s3ov             s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov      
CCSD=FULL         s1ov s2ov s3ov             s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov      
CCSD(T)         s1ov s2ov s3ov           s1ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s1ov
CCSD(T)=FULL         s1ov s2ov s3ov             s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s3ov s1ov s1ov

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov
density functional B1B95 s1ov s1ov        
B3LYP s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov
Moller Plesset perturbation MP2 s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov s1ov s2ov s3ov

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
MP2FC// B3LYP/6-31G* s1e s1e s1e s2e s3e     s1e
MP2FC// MP2FC/6-31G*     s1e s1e s3e s1e
MP4// HF/6-31G* s1e   s1e     s1e
MP4// B3LYP/6-31G*   s1e s1e     s1e
MP4// MP2/6-31G*     s1e     s1e
Coupled Cluster CCSD// B3LYP/6-31G* s1e          
CCSD(T)// B3LYP/6-31G* s1e   s1e s2e s3e      
CCSD// MP2FC/6-31G*       s1e s3e  
CCSD(T)// MP2FC/6-31G*       s1e s3e  
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.