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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 anion)

2009091E

HSEh1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -150.4134248     -150.8233367     0.4099119     0.0000000 150.8233367
cm-1   2792.7     3040.9     -248.3      
eV -4092.957 0.346 -4092.611 -4104.112 0.377 -4103.735 11.154 -0.031 11.123 0.000 4104.112
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).