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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

BLYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4792807     -15.8941565     0.4148758     0.0000000 15.8941565
cm-1   1691.0     2828.9     -1138.0      
eV -421.213 0.210 -421.003 -432.502 0.351 -432.151 11.289 -0.141 11.148 0.000 432.502
A scaling factor of 0.9947 was used for the vibrational zero-point energy (VZPE).