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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B1B95/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4705838     -15.8883736     0.4177898     0.0000000 15.8883736
cm-1   1721.9     2763.3     -1041.4      
eV -420.976 0.213 -420.763 -432.345 0.343 -432.002 11.369 -0.129 11.240 0.000 432.345
A scaling factor of 0.9579 was used for the vibrational zero-point energy (VZPE).