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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

HSEh1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.3561167     -15.7779261     0.4218094     0.0000000 15.7779261
cm-1   1859.7     2767.7     -908.0      
eV -417.861 0.231 -417.631 -429.339 0.343 -428.996 11.478 -0.113 11.365 0.000 429.339
A scaling factor of 0.9633 was used for the vibrational zero-point energy (VZPE).