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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

CCSD/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 -15.4076022     -15.8306688     0.4230665     0.0000000 15.8306688
cm-1   1677.9     2710.1     -1032.2      
eV -419.262 0.208 -419.054 -430.774 0.336 -430.438 11.512 -0.128 11.384 0.000 430.774
A scaling factor of 0.9338 was used for the vibrational zero-point energy (VZPE).