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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 -15.4790442     -15.9003904     0.4213462     0.0000000 15.9003904
cm-1   1862.4     2749.3     -886.9      
eV -421.206 0.231 -420.975 -432.672 0.341 -432.331 11.465 -0.110 11.355 0.000 432.672
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).