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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

M06-2X/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 -15.4711099     -15.8958362     0.4247263     0.0000000 15.8958362
cm-1   1778.6     2752.1     -973.4      
eV -420.990 0.221 -420.770 -432.548 0.341 -432.206 11.557 -0.121 11.437 0.000 432.548
A scaling factor of 0.9522 was used for the vibrational zero-point energy (VZPE).