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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

BLYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4721202     -15.8879187     0.4157986     0.0000000 15.8879187
cm-1   1767.1     2846.8     -1079.7      
eV -421.018 0.219 -420.799 -432.332 0.353 -431.979 11.314 -0.134 11.181 0.000 432.332
A scaling factor of 0.9924 was used for the vibrational zero-point energy (VZPE).