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Calculated Ionization Energy for for BeH2 (beryllium dihydride)

2009091408

PBE1PBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.4438710     -15.8640551     0.4201841     0.0000000 15.8640551
cm-1   1835.4     2744.9     -909.5      
eV -420.249 0.228 -420.022 -431.683 0.340 -431.343 11.434 -0.113 11.321 0.000 431.683
A scaling factor of 0.9559 was used for the vibrational zero-point energy (VZPE).