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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

MP2=FULL/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2520.9885886     -2521.2427402     0.2541517     0.0000000 2521.2427402
cm-1   1566.5     1492.8     73.7      
eV -68599.588 0.194 -68599.394 -68606.504 0.185 -68606.319 6.916 0.009 6.925 0.000 68606.504
A scaling factor of 0.8889 was used for the vibrational zero-point energy (VZPE).