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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCD/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4132917     -15.8390494     0.4257577     0.0000000 15.8390494
cm-1   1863.5     2776.3     -912.8      
eV -419.417 0.231 -419.186 -431.002 0.344 -430.658 11.585 -0.113 11.472 0.000 431.002
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).