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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBE1PBE/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4507546     -15.8704386     0.4196840     0.0000000 15.8704386
cm-1   1810.7     2756.3     -945.6      
eV -420.436 0.224 -420.212 -431.857 0.342 -431.515 11.420 -0.117 11.303 0.000 431.857
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).