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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBE1PBE/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4554661     -15.8744253     0.4189592     0.0000000 15.8744253
cm-1   1846.6     2740.5     -893.9      
eV -420.565 0.229 -420.336 -431.965 0.340 -431.625 11.400 -0.111 11.290 0.000 431.965
A scaling factor of 0.9615 was used for the vibrational zero-point energy (VZPE).