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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

QCISD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4198370     -15.8475490     0.4277120     0.0000000 15.8475490
cm-1   1752.9     2719.9     -967.0      
eV -419.595 0.217 -419.378 -431.234 0.337 -430.897 11.639 -0.120 11.519 0.000 431.234
A scaling factor of 0.9555 was used for the vibrational zero-point energy (VZPE).