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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4794200     -15.9001009     0.4206810     0.0000000 15.9001009
cm-1   1878.1     2748.1     -870.0      
eV -421.216 0.233 -420.984 -432.664 0.341 -432.323 11.447 -0.108 11.339 0.000 432.664
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).