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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

M06-2X/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4749842     -15.9002075     0.4252233     0.0000000 15.9002075
cm-1   1771.9     2770.6     -998.7      
eV -421.096 0.220 -420.876 -432.667 0.344 -432.323 11.571 -0.124 11.447 0.000 432.667
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).