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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 -15.4828855     -15.9044630     0.4215775     0.0000000 15.9044630
cm-1   1852.4     2746.2     -893.8      
eV -421.311 0.230 -421.081 -432.782 0.340 -432.442 11.472 -0.111 11.361 0.000 432.782
A scaling factor of 0.9631 was used for the vibrational zero-point energy (VZPE).