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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

mPW1PW91/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4788403     -15.8975662     0.4187259     0.0000000 15.8975662
cm-1   1865.8     2740.9     -875.1      
eV -421.201 0.231 -420.969 -432.595 0.340 -432.255 11.394 -0.108 11.286 0.000 432.595
A scaling factor of 0.9515 was used for the vibrational zero-point energy (VZPE).