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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3879043     -15.8031977     0.4152934     -15.3746402 0.4285575
cm-1   1731.0     2766.9     -1035.9      
eV -418.726 0.215 -418.512 -430.027 0.343 -429.684 11.301 -0.128 11.172 -418.365 11.662
A scaling factor of 0.943 was used for the vibrational zero-point energy (VZPE).