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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 (Selenium diatomic)

2009091E

wB97X-D/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -4798.4856186     -4803.1716256     4.6860070     0.0000000 4803.1716256
cm-1   226.1     197.2     28.8      
eV -130573.434 0.028 -130573.406 -130700.947 0.024 -130700.922 127.513 0.004 127.516 0.000 130700.947
A scaling factor of 0.9526 was used for the vibrational zero-point energy (VZPE).