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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HF/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.2722389     -15.6737781     0.4015392     0.0000000 15.6737781
cm-1   1553.2     2692.2     -1139.0      
eV -415.579 0.193 -415.386 -426.505 0.334 -426.171 10.926 -0.141 10.785 0.000 426.505
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).