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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBE1PBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.2531966     -15.6646502     0.4114535     0.0000000 15.6646502
cm-1   1806.2     2868.3     -1062.1      
eV -415.061 0.224 -414.837 -426.257 0.356 -425.901 11.196 -0.132 11.065 0.000 426.257
A scaling factor of 0.8821 was used for the vibrational zero-point energy (VZPE).