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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

B3PW91/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4734884     -15.8957951     0.4223067     0.0000000 15.8957951
cm-1   1849.6     2744.4     -894.8      
eV -421.055 0.229 -420.826 -432.547 0.340 -432.206 11.492 -0.111 11.381 0.000 432.547
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).