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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 (Hydroperoxy cation)

2009091E

TPSSh/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -150.5131347     -150.9182296     0.4050949     0.0000000 150.9182296
cm-1   2712.6     2940.0     -227.5      
eV -4095.671 0.336 -4095.334 -4106.694 0.365 -4106.329 11.023 -0.028 10.995 0.000 4106.694
A scaling factor of 0.9724 was used for the vibrational zero-point energy (VZPE).