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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3LYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4963807     -15.9227281     0.4263474     0.0000000 15.9227281
cm-1   1751.2     2794.3     -1043.1      
eV -421.678 0.217 -421.461 -433.279 0.346 -432.933 11.602 -0.129 11.472 0.000 433.279
A scaling factor of 0.9668 was used for the vibrational zero-point energy (VZPE).