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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   1787.9     2763.2     -975.3      
eV -418.344 0.222 -418.123 -429.748 0.343 -429.405 11.404 -0.121 11.283 0.000 429.748
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).