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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3PW91/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.2821651     -15.6960754     0.4139103     0.0000000 15.6960754
cm-1   1817.1     2863.3     -1046.3      
eV -415.849 0.225 -415.624 -427.112 0.355 -426.757 11.263 -0.130 11.133 0.000 427.112
A scaling factor of 0.885 was used for the vibrational zero-point energy (VZPE).