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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B1B95/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4644644     -15.8823195     0.4178552     0.0000000 15.8823195
cm-1   1805.7     2751.7     -946.0      
eV -420.809 0.224 -420.586 -432.180 0.341 -431.839 11.370 -0.117 11.253 0.000 432.180
A scaling factor of 0.9537 was used for the vibrational zero-point energy (VZPE).