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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4002822     -15.8158692     0.4155870     0.0000000 15.8158692
cm-1   1634.8     2711.9     -1077.1      
eV -419.063 0.203 -418.860 -430.372 0.336 -430.035 11.309 -0.134 11.175 0.000 430.372
A scaling factor of 0.9443 was used for the vibrational zero-point energy (VZPE).