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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 monoxide)

2009091E

wB97X-D/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 -2476.4579837     -2476.8315454     0.3735617     0.0000000 2476.8315454
cm-1   548.7     468.1     80.6      
eV -67387.849 0.068 -67387.781 -67398.014 0.058 -67397.956 10.165 0.010 10.175 0.000 67398.014
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).