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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

MP2/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.1846630     -15.5835185     0.3988555     0.0000000 15.5835185
cm-1   1774.2     2907.9     -1133.8      
eV -413.196 0.220 -412.976 -424.049 0.361 -423.689 10.853 -0.141 10.713 0.000 424.049
A scaling factor of 0.8719 was used for the vibrational zero-point energy (VZPE).