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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

wB97X-D/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4867357     -15.9080286     0.4212929     0.0000000 15.9080286
cm-1   1853.5     2711.9     -858.4      
eV -421.416 0.230 -421.186 -432.879 0.336 -432.543 11.464 -0.106 11.358 0.000 432.879
A scaling factor of 0.9526 was used for the vibrational zero-point energy (VZPE).