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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

wB97X-D/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4853184     -15.9076066     0.4222882     0.0000000 15.9076066
cm-1   1893.0     2773.6     -880.6      
eV -421.377 0.235 -421.142 -432.868 0.344 -432.524 11.491 -0.109 11.382 0.000 432.868
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).