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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

BLYP/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.2785119     -15.6848800     0.4063682     0.0000000 15.6848800
cm-1   1757.9     2947.2     -1189.3      
eV -415.749 0.218 -415.531 -426.807 0.365 -426.442 11.058 -0.147 10.910 0.000 426.807
A scaling factor of 0.9252 was used for the vibrational zero-point energy (VZPE).