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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HF/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 -15.3725991     -15.7685216     0.3959226     0.0000000 15.7685216
cm-1   1675.5     2674.2     -998.7      
eV -418.310 0.208 -418.102 -429.083 0.332 -428.752 10.774 -0.124 10.650 0.000 429.083
A scaling factor of 0.9106 was used for the vibrational zero-point energy (VZPE).