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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B1B95/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4752949     -15.8928132     0.4175183     0.0000000 15.8928132
cm-1   1766.9     2745.4     -978.6      
eV -421.104 0.219 -420.885 -432.465 0.340 -432.125 11.361 -0.121 11.240 0.000 432.465
A scaling factor of 0.9585 was used for the vibrational zero-point energy (VZPE).