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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 SeO (Selenium monoxide)

2009091E

PBEPBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2473.7170519     -2474.0818236     0.3647717     0.0000000 2474.0818236
cm-1   503.9     445.9     58.0      
eV -67313.264 0.062 -67313.202 -67323.190 0.055 -67323.135 9.926 0.007 9.933 0.000 67323.190
A scaling factor of 0.9857 was used for the vibrational zero-point energy (VZPE).