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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

mPW1PW91/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3811451     -15.8036263     0.4224812     0.0000000 15.8036263
cm-1   1862.1     2745.3     -883.2      
eV -418.542 0.231 -418.311 -430.039 0.340 -429.698 11.496 -0.110 11.387 0.000 430.039
A scaling factor of 0.9546 was used for the vibrational zero-point energy (VZPE).