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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD(T)/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 -15.4079378     -15.8310903     0.4231525     0.0000000 15.8310903
cm-1   1731.6     2781.4     -1049.8      
eV -419.271 0.215 -419.057 -430.786 0.345 -430.441 11.515 -0.130 11.384 0.000 430.786
A scaling factor of 0.9596 was used for the vibrational zero-point energy (VZPE).