Completed calculations for BH_{3}^{} (boron trihydride 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
composite 
G1 
c1e 
G2MP2 
c1e 
G4 
c1e c2e 
Methods with standard basis sets


321G 
321G* 
631G* 
631+G** 
6311G* 
6311G** 
631G(2df,p) 
TZVP 
ccpVDZ 
ccpVTZ 
augccpVTZ 
hartree fock 
HF 


c1o c2ov 




c1o c2ov 



density functional 
SVWN 







c1ov c2ov 



BLYP 


c1o c2ov 








B3LYP 







c1ov c2ov 



B3LYPultrafine 










c2ov 
M062X 

c1o 









PBE1PBE 


c1o 








TPSSh 


c1o c2ov 
c1ov c2ov 


c1o 


c1ov c2ov 

wB97XD 

c1o c2ov 
c1o c2ov 
c1ov c2ov 

c1o c2ov 

c1ov c2ov 
c1ov c2ov 
c1ov c2ov 
c1ov c2ov 
B97D3 
c1o c2ov 

c1o c2ov 
c1o c2o 

c1ov c2ov 




c1ov c2ov 
 
321G 
321G* 
631G* 
631+G** 
6311G* 
6311G** 
631G(2df,p) 
TZVP 
ccpVDZ 
ccpVTZ 
augccpVTZ 
Moller Plesset perturbation 
MP2 


c1o c2ov 

c1o c2ov 


c1ov c2ov 



MP3 



c1o c2o 







MP3=FULL 


c1o c2ov 
c1ov c2ov 







B2PLYP 









c1ov 

Coupled Cluster 
CCSD 


c1o 








CCSD(T)=FULL 


c1o 








 
321G 
321G* 
631G* 
631+G** 
6311G* 
6311G** 
631G(2df,p) 
TZVP 
ccpVDZ 
ccpVTZ 
augccpVTZ 
Single point energy calculations (select basis sets)


augccpVTZ 
Moller Plesset perturbation 
MP2FC// MP2FC/631G* 
c1e 
Coupled Cluster 
CCSD// MP2FC/631G* 
c1e 
CCSD(T)// MP2FC/631G* 
c1e 
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (321G, 321G*, 631G, ...) see the
glossary in section I.C.
Predefined means the basis set used is determined by the method.