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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

M06-2X/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4728606     -15.8982181     0.4253575     0.0000000 15.8982181
cm-1   1868.1     2908.8     -1040.7      
eV -421.038 0.232 -420.806 -432.613 0.361 -432.252 11.575 -0.129 11.446 0.000 432.613
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).