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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

BLYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4807218     -15.8976254     0.4169036     0.0000000 15.8976254
cm-1   1647.5     2844.6     -1197.1      
eV -421.252 0.204 -421.048 -432.596 0.353 -432.244 11.345 -0.148 11.196 0.000 432.596
A scaling factor of 0.9961 was used for the vibrational zero-point energy (VZPE).