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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

HF/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2474.3751197     -2474.7444065     0.3692868     0.0000000 2474.7444065
cm-1   589.3     496.5     92.8      
eV -67331.171 0.073 -67331.098 -67341.220 0.062 -67341.158 10.049 0.012 10.060 0.000 67341.220
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).