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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 SeO2 (Selenium dioxide)

2009091E

B3PW91/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2548.9249459     -2549.3500072     0.4250614     0.0000000 2549.3500072
cm-1   1112.8     987.7     125.1      
eV -69359.775 0.138 -69359.637 -69371.342 0.122 -69371.219 11.567 0.016 11.582 0.000 69371.342
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).