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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3PW91/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 -15.4799921     -15.9017437     0.4217516     0.0000000 15.9017437
cm-1   1811.3     2764.8     -953.5      
eV -421.232 0.225 -421.007 -432.708 0.343 -432.366 11.476 -0.118 11.358 0.000 432.708
A scaling factor of 0.9646 was used for the vibrational zero-point energy (VZPE).