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Calculated Electron Affininty for BeH (beryllium monohydride)

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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
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) 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 -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 -0.485
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  
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   -0.479 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     -0.349   -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   0.673   0.384   0.735 0.538   0.519     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) 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 -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) 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   -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) 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 -0.901 -0.921 -0.731 -0.712 -0.891 -0.247     -0.684
density functional B3LYP 0.065 0.054 0.215 0.231 0.106 0.781     0.306
PBEPBE                 0.250
Moller Plesset perturbation MP2 -0.533 -0.376 -0.328 -0.144 -0.526 0.148     -0.033
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.