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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4113725     -15.8377545     0.4263819     0.0000000 15.8377545
cm-1   1924.0     2755.2     -831.2      
eV -419.365 0.239 -419.126 -430.967 0.342 -430.626 11.602 -0.103 11.499 0.000 430.967
A scaling factor of 0.9497 was used for the vibrational zero-point energy (VZPE).