National Institute of Standards and Technology
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 BeH (beryllium monohydride)

Experimental Electron Affinity is 0.7 ± 0.1 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  
PM3  
PM6  
composite G2 0.720
G3 0.687
G3B3 0.683
G4 0.732
CBS-Q 0.599

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 -5.138 -1.338 -1.338 -1.543 -1.543 -1.546 -0.573 -0.828 -0.836 -1.521 -0.671 -0.939 -0.704 -0.639 -0.487 -0.489 -0.488 -0.704
density functional LSDA -3.451 0.185 0.185 -0.007 -0.001 -0.003 0.947 0.695 0.693 0.025   0.562 0.817   1.040     0.817
SVWN   0.185     -0.001   0.947       0.794              
BLYP -3.895 -0.428 -0.428 -0.629 -0.632 -0.635 0.373 0.062 0.058 -0.598   -0.069 0.201          
B1B95 -3.911 -0.418 -0.418 -0.601 -0.595 -0.590 0.309 0.029 0.044 -0.578   -0.057 0.154   0.389 0.380   0.154
B3LYP -3.779 -0.290 -0.290 -0.491 -0.492 -0.495 0.454 0.188 0.183 -0.461 0.311 0.066 0.316 0.375 0.552 0.544 0.547 0.316
B3LYPultrafine         -0.492                     0.544    
B3PW91 -3.851 -0.283 -0.283 -0.481 -0.477 -0.479 0.378 0.162 0.158 -0.456   0.054 0.271          
mPW1PW91 -3.908 -0.311 -0.326 -0.527 -0.509 -0.511 0.350 0.132 0.114 -0.503   0.011 0.228         0.228
M06-2X     -0.540   -0.540                          
PBEPBE -3.890 -0.319 -0.319 -0.518 -0.515 -0.517 0.415 0.145 0.142 -0.494   0.029 0.267         0.267
PBE1PBE         -0.535                          
HSEh1PBE   -0.345     -0.541               0.228          
TPSSh         -0.453   0.388     -0.434     0.279          
wB97X-D     -0.284   -0.472   0.426   0.175   0.312 0.426 0.295     0.498    
B97D3   -0.070     -0.304       0.384             0.764    
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 -4.829 -0.985 -0.985 -1.168 -1.039 -1.022 -0.038 -0.241 -0.221 -0.806 -0.243 -0.340 0.001 0.093 0.205 0.271 0.295 0.001
MP2=FULL -4.826 -0.981 -0.982 -1.164 -1.038 -1.021 -0.036 -0.234 -0.216 -0.806   -0.338 -0.005 0.093 0.206   0.294 -0.005
MP3         -0.866                          
MP3=FULL         -0.866   0.116                      
MP4   -0.760     -0.778       0.047       0.259          
B2PLYP         -0.704               0.178          
Configuration interaction CID   -0.743 -0.743 -0.908 -0.776     -0.002                    
CISD     -0.737 -0.902 -0.766     0.006                    
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   -0.694   -0.857 -0.713 -0.690 0.210 0.063 0.088 -0.464   -0.015 0.286         0.286
QCISD(T)         -0.697             0.006 0.316   0.532 0.557    
Coupled Cluster CCD   -0.703 -0.703 -0.866 -0.727 -0.710 0.197 0.051 0.071 -0.476   -0.030 0.272   0.497 0.515    
CCSD(T)         -0.697             0.006 0.315 0.385 0.532 0.557 0.563 0.315
CCSD(T)=FULL         -0.697                 0.382     0.560  
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 -0.901 -0.921 -0.731 -0.712 -0.891 -0.247
density functional B3LYP 0.065 0.054 0.215 0.231 0.106 0.781
Moller Plesset perturbation MP2 -0.533 -0.376 -0.328 -0.144 -0.526 0.148
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.