return to home page

III.F.2.

Completed calculations for BH3+ (boron trihydride cation)

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 c2ov
PM3 c1o c2ov
composite G1 c2e
G2MP2 c2e
G2 c2e
G3 c2e
G3B3 c2e
G3MP2 c1e
G4 c1e
CBS-Q c2e

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
hartree fock HF c1o c2o c1ov c2o c1ov c2o c1o c2o c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1ov c2ov c2ov c1ov c2ov c1ov c2ov c2ov
ROHF c1o c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov
density functional LSDA c1ov c2o c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c2ov c1o c2ov c1ov c2ov c2ov c1ov c2ov c1o c2ov c2ov
SVWN   c2ov     c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov   c2ov c2ov  
BLYP c1o c2o c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c2ov c1o c2ov c1ov c2ov        
B1B95 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1ov c2o c1ov c2ov c1o c2ov c1ov c2ov c2ov c1ov c2ov c1ov c2ov c2ov c1ov c2ov c1ov c2ov c2ov
B3LYP c1o c2o c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1ov c2ov c2ov c1o c2ov c1ov c2ov c2ov
B3LYPultrafine         c1ov c2ov             c2ov c2ov   c2ov c1o c2ov  
B3PW91 c1ov c2o c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c2ov c1o c2ov c1o c2ov        
mPW1PW91 c1ov c2o c1ov c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1ov c2ov c2ov c1o c2ov c1ov c2ov   c2ov c2ov  
M06-2X c2o c2o c2o c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov  
PBEPBE c1ov c2o c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov
PBEPBEultrafine         c2ov             c2ov c2ov   c2ov c2ov  
PBE1PBE c2o c2ov c2ov c2ov c1ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov  
HSEh1PBE c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov  
TPSSh         c1ov c2ov   c1o c2ov                    
Moller Plesset perturbation MP2 c1o c2o c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c3ov c1o c2ov c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c2ov c1o c2ov c1o c2ov c2ov
MP2=FULL c1o c2o c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov c2ov c1ov c2ov c1o c2ov c2ov c2ov c1o c2ov c2ov
ROMP2 c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov
MP3         c1o c2ov   c1o c2o                    
MP3=FULL         c1o c2ov   c1o c2ov                    
MP4   c1o c2ov     c1o c2ov       c1o c2ov   c2ov c2ov c2ov   c2ov c2ov  
MP4=FULL   c2ov     c2ov       c2ov     c2ov c2ov   c2ov c2ov  
Configuration interaction CID   c1o c2ov c1o c2ov c1o c2ov c1o c2ov     c1o c2ov                  
CISD   c1o c2ov c1o c2ov c1o c2ov c1o c2ov     c1o c2ov                  
Quadratic configuration interaction QCISD   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov   c2ov c2ov  
QCISD(T)         c1o c2ov           c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov  
QCISD(TQ)         c2ov             c2ov c2ov   c2ov c2ov  
Coupled Cluster CCD   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov  
CCSD         c1o c2ov           c2ov c2ov c2ov c2ov c2ov c2ov c2ov
CCSD=FULL         c2ov           c2ov c2ov c2ov c2ov c2ov c2ov c2ov
CCSD(T)         c1o c2ov           c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov c2ov
CCSD(T)=FULL         c1o c2o           c2ov c2ov c2ov c2ov c2ov c2ov c2ov

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c2o c1ov c2o c1o c2o c1ov c2o c1o c2o c1ov c2o
density functional B3LYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1o c2ov
Moller Plesset perturbation MP2 c1o c2o c1o c2ov c1o c2o c1o c2ov c1ov c2o c1o c2o

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G* c1e  
MP2FC// MP2FC/6-31G*   c2e
Coupled Cluster CCSD(T)// B3LYP/6-31G* c1e  
CCSD// MP2FC/6-31G*   c2e
CCSD(T)// MP2FC/6-31G*   c2e
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.