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III.F.2.

Completed calculations for BH- (boron monohydride anion)

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

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov
ROHF   s2ov s2ov s2ov s1ov s2ov s2ov s2ov s2ov s2ov   s2ov s2ov s2ov s2ov s2ov s2ov s2ov  
density functional LSDA s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s2ov   s1ov
SVWN   s1ov s2ov     s1ov s2ov s2ov s1ov s2ov s2ov s2ov s2ov   s2ov s2ov   s2ov s2ov    
BLYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov         s1ov
B1B95 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s1ov
B3LYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov
B3LYPultrafine         s1ov s2ov             s2ov s2ov   s2ov s2ov    
B3PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov         s1ov
mPW1PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov   s2ov s2ov   s1ov
M06-2X s2ov s2ov s2ov s2ov s1ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov   s2ov s2ov    
PBEPBE s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s1ov
PBEPBEultrafine         s2ov             s2ov s2ov   s2ov s2ov    
PBE1PBE s2ov s2ov s2ov s2ov s1ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov   s2ov s2ov    
HSEh1PBE s2ov s2ov s2ov s2ov s1ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov   s2ov s2ov    
TPSSh         s1ov s2ov   s1ov s2ov                      
Moller Plesset perturbation MP2 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov
MP2=FULL s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov
ROMP2 s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov   s2ov      
MP3         s1ov s2ov   s1o s2o                      
MP3=FULL         s1ov s2ov   s1ov s2ov                      
MP4   s1ov s2ov     s1ov s2ov       s1ov s2ov   s2ov s2ov s1ov s2ov   s2ov s2ov    
MP4=FULL   s2ov     s2ov       s2ov     s2ov s2ov   s2ov s2ov    
B2PLYP         s1ov                          
Configuration interaction CID   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov                    
CISD   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov                    
Quadratic configuration interaction QCISD   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov   s2ov s2ov   s1ov
QCISD(T)         s1ov s2ov           s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov   s1ov
Coupled Cluster CCD   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov   s1ov
CCSD         s2ov           s2ov s2ov s2ov s2ov s2ov s2ov s2ov  
CCSD=FULL         s2ov           s2ov s2ov s2ov s2ov s2ov s2ov s2ov  
CCSD(T)         s1ov s2ov           s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov
CCSD(T)=FULL         s2ov           s2ov s2ov s2ov s1ov s2ov s2ov s2ov s1ov s2ov  

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

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// B3LYP/6-31G* s1e    
MP2FC// MP2FC/6-31G*   s1e  
Coupled Cluster CCSD(T)// B3LYP/6-31G* s1e    
CCSD(T)//B3LYP/6-31G(2df,p) s1e   s1e
CCSD// MP2FC/6-31G*   s1e  
CCSD(T)// MP2FC/6-31G*   s1e  
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.