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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBEPBEultrafine/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4434791     -15.8573703     0.4138912     0.0000000 15.8573703
cm-1   1819.3     2782.6     -963.3      
eV -420.238 0.226 -420.013 -431.501 0.345 -431.156 11.263 -0.119 11.143 0.000 431.501
A scaling factor of 0.9835 was used for the vibrational zero-point energy (VZPE).