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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HSEh1PBE/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 -15.4533005     -15.8732497     0.4199492     0.0000000 15.8732497
cm-1   1798.6     2761.5     -962.9      
eV -420.506 0.223 -420.283 -431.933 0.342 -431.591 11.427 -0.119 11.308 0.000 431.933
A scaling factor of 0.9622 was used for the vibrational zero-point energy (VZPE).