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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B97D3/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 -15.4960758     -15.9155798     0.4195039     0.0000000 15.9155798
cm-1   1678.9     2747.7     -1068.7      
eV -421.670 0.208 -421.462 -433.085 0.341 -432.744 11.415 -0.133 11.283 0.000 433.085
A scaling factor of 0.9847 was used for the vibrational zero-point energy (VZPE).