National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.F.2.

Completed calculations for B- (Boron atom 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 PM3 s1o s2o
composite G1 s1e
G2MP2 s1e
G4 s1e

Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF     s1o           s1o s1o s2o        
density functional BLYP     s1o s2o                      
B3LYP             s1o   s1o s1o s2o        
B3LYPultrafine                           s1o
M06-2X   s1o s2o                        
PBEPBE                   s1o s2o        
PBE1PBE     s1o                      
TPSSh     s1o s1o     s1o s2o         s1o    
wB97X-D   s1o s2o s1o s2o s1o s2o   s1o s2o     s1o s2o   s1o s2o s1o s2o   s1o s2o
B97D3 s1o s2o   s1o s2o s1o s2o   s1o s2o   s1o s2o       s1o s2o   s1o s2o
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2     s1o s2o   s1o s2o       s1o s1o s2o   s2o    
MP2=FULL                           s1o s2o
MP3       s1o                    
MP3=FULL     s1o s1o                    
MP4                           s1o
B2PLYP                       s1o    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* s1e s1e s2e s1e s1e
MP2FC// MP2FC/6-31G*       s1e
Coupled Cluster CCSD(T)// HF/6-31G* s1e s1e s1e s1e
CCSD(T)// B3LYP/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.