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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

mPW1PW91/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4812121     -15.9020042     0.4207921     0.0000000 15.9020042
cm-1   1850.2     2735.9     -885.6      
eV -421.265 0.229 -421.036 -432.716 0.339 -432.376 11.450 -0.110 11.341 0.000 432.716
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).