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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HSEh1PBE/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4539758     -15.8746842     0.4207084     0.0000000 15.8746842
cm-1   1852.3     2763.0     -910.6      
eV -420.524 0.230 -420.294 -431.972 0.343 -431.630 11.448 -0.113 11.335 0.000 431.972
A scaling factor of 0.9596 was used for the vibrational zero-point energy (VZPE).