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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4807673     -15.9033576     0.4225903     0.0000000 15.9033576
cm-1   1867.2     2765.1     -897.9      
eV -421.253 0.232 -421.022 -432.752 0.343 -432.410 11.499 -0.111 11.388 0.000 432.752
A scaling factor of 0.9627 was used for the vibrational zero-point energy (VZPE).