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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3951178     -15.8123617     0.4172439     0.0000000 15.8123617
cm-1   1761.9     2731.4     -969.5      
eV -418.922 0.218 -418.704 -430.276 0.339 -429.938 11.354 -0.120 11.234 0.000 430.276
A scaling factor of 0.9386 was used for the vibrational zero-point energy (VZPE).