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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBEPBE/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4460097     -15.8596514     0.4136417     0.0000000 15.8596514
cm-1   1779.6     2806.6     -1027.0      
eV -420.307 0.221 -420.087 -431.563 0.348 -431.215 11.256 -0.127 11.128 0.000 431.563
A scaling factor of 0.9897 was used for the vibrational zero-point energy (VZPE).