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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

QCISD/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4076820     -15.8306758     0.4229938     0.0000000 15.8306758
cm-1   1698.7     2742.7     -1044.0      
eV -419.264 0.211 -419.054 -430.775 0.340 -430.435 11.510 -0.129 11.381 0.000 430.775
A scaling factor of 0.9454 was used for the vibrational zero-point energy (VZPE).