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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for BCl (boron monochloride)

Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G4 -0.126
CBS-Q -0.109

Electron Affinities in eV
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 -5.452 -0.029 -0.520 -0.191 -0.900 -0.900 -0.432 -0.523 -0.523 -0.956 -0.500 -0.681 -0.590 -0.518 -0.370 -0.437 -0.447 -0.601
density functional LSDA -4.461 3.439 -0.031 0.036 -0.307 -0.307 0.550 0.264 0.264 -0.294   0.022 0.291   0.607      
SVWN   0.206     -0.307   0.550       0.378              
BLYP   -0.294 -0.555 -0.444 -0.809 -0.809 0.046 -0.260 -0.260 -0.818   -0.522 -0.273          
B1B95 -4.640 2.645 -0.477 -0.344 -0.791 -0.791 -0.082 -0.327 -0.327 -0.812   -0.516 -0.335   -0.038      
B3LYP -4.467 -0.005 -0.309 -0.162 -0.592 -0.592 0.148 -0.088 -0.089 -0.612 -0.011 -0.317 -0.111 -0.008 0.188 0.159 0.163 -0.115
B3LYPultrafine         -0.591                     0.159    
B3PW91   0.094 -0.203 -0.095 -0.511 -0.511 0.143 -0.053 -0.053 -0.527   -0.234 -0.064          
mPW1PW91 -4.986 0.125 -0.206 -0.090 -0.491 -0.491 0.154 -0.047 -0.072 -0.534   -0.216 -0.055          
M06-2X     -0.744   -0.744                          
PBEPBE   -0.142 -0.392 -0.316 -0.663 -0.663 0.138 -0.156 -0.156 -0.664     -0.146          
PBE1PBE         -0.557                          
HSEh1PBE   0.051     -0.558   0.114           -0.104          
TPSSh         -0.486   0.132     -0.500     -0.065          
wB97X-D     -0.265   -0.596   0.059   -0.139   -0.058 0.059 -0.166     0.049    
B97D3   -0.144     -0.706       -0.207             0.058    
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
Moller Plesset perturbation MP2   -0.447 -0.883 -0.583 -1.179 -1.179 -0.460 -0.653 -0.653 -0.916 -0.554 -0.769 -0.437   -0.175 -0.147    
MP2=FULL   -0.449     -1.188 -1.188 -0.465 -0.658 -0.658     -0.776           -0.466
MP3         -1.175                          
MP3=FULL         -1.181   -0.466                      
MP4         -1.253               -0.435          
B2PLYP         -0.861               -0.298          
Configuration interaction CID         -1.150     -0.634                    
CISD         -1.159                          
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
Quadratic configuration interaction QCISD   -0.509     -1.210 -1.210 -0.497 -0.664 -0.664     -0.776 -0.424          
QCISD(T)         -1.254                          
Coupled Cluster CCD         -1.194     -0.654       -0.769            
CCSD         -1.201                          
CCSD(T)                       -0.810 -0.431   -0.164 -0.126    
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

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.066 -0.538 0.096 -0.487 0.035 0.035
density functional B3LYP 0.315 -0.075 0.334 -0.032 0.262 0.239
Moller Plesset perturbation MP2 -0.250 -0.673 -0.190 -0.600 -0.325 -0.308
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.