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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

BLYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4776700     -15.8940455     0.4163755     0.0000000 15.8940455
cm-1   1631.0     2878.8     -1247.8      
eV -421.169 0.202 -420.967 -432.499 0.357 -432.142 11.330 -0.155 11.175 0.000 432.499
A scaling factor of 0.9975 was used for the vibrational zero-point energy (VZPE).