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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

M06-2X/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.2807678     -15.6990424     0.4182746     0.0000000 15.6990424
cm-1   1975.2     3276.7     -1301.6      
eV -415.811 0.245 -415.566 -427.193 0.406 -426.786 11.382 -0.161 11.220 0.000 427.193
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).