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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 -15.4074501     -15.8297386     0.4222885     0.0000000 15.8297386
cm-1   1674.3     2719.3     -1045.1      
eV -419.258 0.208 -419.050 -430.749 0.337 -430.412 11.491 -0.130 11.361 0.000 430.749
A scaling factor of 0.9326 was used for the vibrational zero-point energy (VZPE).