National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for BH (Boron monohydride)

Experimental Electron Affinity is 0.3 ± 0.25 eV
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.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM6  
composite G2 0.060
G3 0.118
G3B3 0.108
G4 0.143
CBS-Q 0.032

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 -6.872 -1.287 -1.287 -1.489 -1.532 -1.534 -0.465 -0.879 -0.882 -1.479 -0.584 -0.917 -0.676 -0.559 -0.392 -0.390 -0.387 -0.676
density functional LSDA -5.780 -0.199 -0.199 -0.411 -0.449 -0.445 0.898 0.336 0.340 -0.396   0.224 0.573   0.965     0.573
SVWN   -0.199     -0.449   0.898       0.711              
BLYP -6.199 -0.901 -0.901 -1.104 -1.138 -1.137 0.265 -0.369 -0.368 -1.085   -0.473 -0.125         -0.125
B1B95 -6.230 -0.866 -0.866 -1.063 -1.114 -1.110 0.123 -0.441 -0.416 -1.068   -0.487 -0.207   0.186 0.192   -0.207
B3LYP -6.044 -0.717 -0.717 -0.922 -0.962 -0.961 0.317 -0.232 -0.231 -0.914 0.131 -0.317 -0.006 0.130 0.385 0.390 0.401 -0.006
B3LYPultrafine         -0.962                          
B3PW91 -5.997 -0.563 -0.563 -0.777 -0.813 -0.811 0.342 -0.129 -0.128 -0.765   -0.201 0.077         0.077
mPW1PW91 -6.018 -0.562 -0.576 -0.790 -0.811 -0.809 0.328 -0.136 -0.150 -0.776   -0.202 0.069         0.069
M06-2X     2.690   -1.205                          
PBEPBE -6.108 -0.650 -0.650 -0.856 -0.884 -0.882 0.415 -0.159 -0.158 -0.831   -0.242 0.072         0.072
PBE1PBE         -0.849                          
HSEh1PBE   -0.615     -0.859   0.314           0.041          
TPSSh         -0.850   0.265     -0.800     0.009          
wB97X-D     -0.696   -0.960       -0.285       -0.088     0.248    
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 -7.118 -1.321 -1.321 -1.513 -1.451 -1.440 -0.197 -0.666 -0.650 -1.215 -0.338 -0.684 -0.301 -0.132 0.023 0.085 0.102 -0.302
MP2=FULL -7.122 -1.323 -1.323 -1.515 -1.447 -1.437 -0.194 -0.663 -0.647 -1.212   -0.683 -0.301 -0.127 0.023   0.105  
MP3         -1.491                          
MP3=FULL         -1.485   -0.213                      
MP4   -1.430     -1.516       -0.682       -0.287          
B2PLYP         -1.204                          
Configuration interaction CID   -1.464 -1.464 -1.660 -1.567     -0.764                    
CISD     -1.469 -1.665 -1.560     -0.755                    
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   -1.481 -1.481 -1.677 -1.565 -1.558 -0.305 -0.749 -0.741 -1.280   -0.769 -0.367         -0.367
QCISD(T)         -1.558             -0.756 -0.330   -0.001 0.067   -0.330
Coupled Cluster CCD   -1.476 -1.476 -1.671 -1.573 -1.565 -0.313 -0.760 -0.749 -1.298   -0.778 -0.380   -0.060 -0.006   -0.380
CCSD(T)         -1.559             -0.757 -0.331 -0.154 -0.003 0.066 0.082 -0.331
CCSD(T)=FULL                           -0.145     0.089  
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 -0.823 -0.878 -0.675 -0.711 -0.720 -0.713
density functional B3LYP -0.207 -0.254 -0.058 -0.085 -0.072 -0.080
Moller Plesset perturbation MP2 -0.794 -0.777 -0.603 -0.574 -0.653 -0.644
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.