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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBEPBE/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4443729     -15.8610557     0.4166828     0.0000000 15.8610557
cm-1   1816.8     2803.6     -986.9      
eV -420.263 0.225 -420.038 -431.601 0.348 -431.254 11.339 -0.122 11.216 0.000 431.601
A scaling factor of 0.9896 was used for the vibrational zero-point energy (VZPE).