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Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for BH2 (boron dihydride)

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 AM1  
PM3  
PM6  
composite G2 0.239
G3 0.307
G4 0.316
CBS-Q 0.240

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
hartree fock HF -5.714 -0.974 -0.974 -1.155 -1.239 -1.247 -0.413 -0.732 -0.739 -1.264 -0.519 -0.758 -0.604 -0.528 -0.382 -0.389 -0.388
ROHF   -0.960 -0.960   -1.212 -1.217 -0.445 -0.700       -0.723 -0.565        
density functional LSDA -4.708 0.072 0.072 -0.119 -0.151 -0.146 1.028 0.552 0.559 -0.135   0.446 0.752   1.078    
SVWN   0.072     -0.151   1.028                    
BLYP -5.318 -0.795 -0.795 -0.976 -1.016 -1.015 0.253 -0.309 -0.307 -1.004   -0.417 -0.102        
B1B95 -5.148 -0.590 -0.590 -0.774 -0.825 -0.859 0.225 -0.290 -0.221 -0.809   -0.276 -0.062   0.301    
B3LYP -5.140 -0.595 -0.595 -0.780 -0.826 -0.827 0.301 -0.173 -0.171 -0.821 0.125 -0.257 0.013 0.119 0.357 0.356 0.365
B3LYPultrafine         -0.826               0.013     0.356  
B3PW91 -4.978 -0.357 -0.357 -0.551 -0.595 -0.594 0.390 -0.009 -0.007 -0.594   -0.074 0.154        
mPW1PW91 -4.993 -0.351 -0.365 -0.558 -0.588 -0.589 0.378 -0.018 -0.031 -0.605   -0.075 0.143   0.404    
M06-2X     -0.845   -0.845                        
PBEPBE -5.090 -0.433 -0.433 -0.615 -0.651 -0.650 0.484 -0.017 -0.015 -0.643   -0.094 0.172   0.536 0.542  
PBEPBEultrafine         -0.651                        
PBE1PBE         -0.621                        
HSEh1PBE   -0.403     -0.639               0.112        
TPSSh                   -0.689              
wB97X-D     -0.517   -0.771       -0.200       -0.054     0.227  
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
Moller Plesset perturbation MP2 -5.812 -0.875 -0.875 -1.039 -1.043 -1.022 -0.053 -0.398 -0.366 -0.892 -0.147 -0.383 -0.101   0.141 0.178  
MP2=FULL -5.814 -0.875     -1.038 -1.018 -0.050 -0.394 -0.360     -0.381     0.142    
MP3         -1.038   0.026                    
MP3=FULL         -1.034   -0.039                    
MP4   -0.872     -1.028               -0.044        
Configuration interaction CID         -1.057     -0.417                  
CISD         -1.047                        
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
Quadratic configuration interaction QCISD   -0.869 -4.598   -1.032 -1.018 -0.039 -0.380 -0.359     -0.372 -0.085        
QCISD(T)         -1.025             -0.359 -0.047        
Coupled Cluster CCD   -0.876     -1.044 -1.030 -0.060 -0.393       -0.381 -0.099        
CCSD         -1.035             -0.374 -0.088        
CCSD(T)         -1.027             -0.360 -0.048        
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

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 -0.708 -0.776 -0.534 -0.599 -0.553 -0.546
density functional B3LYP -0.210 -0.267 -0.047 -0.083 -0.016 -0.020
Moller Plesset perturbation MP2 -0.522 -0.541 -0.321 -0.337 -0.340 -0.333
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.