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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

mPW1PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4806782     -15.8998164     0.4191381     0.0000000 15.8998164
cm-1   1864.7     2750.2     -885.5      
eV -421.251 0.231 -421.019 -432.656 0.341 -432.315 11.405 -0.110 11.296 0.000 432.656
A scaling factor of 0.9547 was used for the vibrational zero-point energy (VZPE).