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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B1B95/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3738677     -15.7929427     0.4190750     0.0000000 15.7929427
cm-1   1784.6     2758.0     -973.5      
eV -418.344 0.221 -418.123 -429.748 0.342 -429.406 11.404 -0.121 11.283 0.000 429.748
A scaling factor of 0.9549 was used for the vibrational zero-point energy (VZPE).