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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HSEh1PBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.2564542     -15.6680727     0.4116185     0.0000000 15.6680727
cm-1   1799.0     2871.7     -1072.7      
eV -415.149 0.223 -414.926 -426.350 0.356 -425.994 11.201 -0.133 11.068 0.000 426.350
A scaling factor of 0.8831 was used for the vibrational zero-point energy (VZPE).