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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

QCISD(T)/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4026264     -15.8274225     0.4247961     0.0000000 15.8274225
cm-1   1557.7     2805.7     -1247.9      
eV -419.127 0.193 -418.934 -430.686 0.348 -430.338 11.559 -0.155 11.405 0.000 430.686
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).