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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD(T)/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4106257     -15.8353135     0.4246878     0.0000000 15.8353135
cm-1   1671.0     2804.3     -1133.3      
eV -419.344 0.207 -419.137 -430.901 0.348 -430.553 11.556 -0.141 11.416 0.000 430.901
A scaling factor of 0.9788 was used for the vibrational zero-point energy (VZPE).