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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3LYP/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.2950394     -15.7121192     0.4170798     0.0000000 15.7121192
cm-1   1775.8     2904.0     -1128.2      
eV -416.199 0.220 -415.979 -427.549 0.360 -427.188 11.349 -0.140 11.209 0.000 427.549
A scaling factor of 0.8924 was used for the vibrational zero-point energy (VZPE).