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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HF/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1.7553732     -2.1532759     0.3979027     0.0000000 2.1532759
cm-1   1691.3     2605.7     -914.4      
eV -47.766 0.210 -47.556 -58.594 0.323 -58.271 10.827 -0.113 10.714 0.000 58.594
A scaling factor of 0.898 was used for the vibrational zero-point energy (VZPE).