National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
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 0.193
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  
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     -0.963   -1.205           0.098                  
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   0.201   -0.285     0.053 0.190 -0.088     0.248      
B97D3   -0.795     -1.033   0.194   -0.330   1.740 0.030   -0.121     0.275     0.513
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
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 -1.436 -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                              
B2PLYP=FULLultrafine         -1.203               -0.519 -0.189     0.198      
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF -0.823 -0.878 -0.675 -0.711 -0.720 -0.713     -0.018
density functional B3LYP -0.207 -0.254 -0.058 -0.085 -0.072 -0.080     1.433
PBEPBE                 1.320
Moller Plesset perturbation MP2 -0.794 -0.777 -0.603 -0.574 -0.653 -0.644     0.997
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.