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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for (beryllium monochloride)

2009091E

PBEPBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -474.4233425     -474.7436034     0.3202609     0.0000000 474.7436034
cm-1   484.3     400.6     83.7      
eV -12909.716 0.060 -12909.656 -12918.430 0.050 -12918.381 8.715 0.010 8.725 0.000 12918.430
A scaling factor of 0.9879 was used for the vibrational zero-point energy (VZPE).