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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

B1B95/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -150.4845377     -150.8997455     0.4152078     0.0000000 150.8997455
cm-1   2806.1     3038.7     -232.6      
eV -4094.893 0.348 -4094.545 -4106.191 0.377 -4105.814 11.298 -0.029 11.270 0.000 4106.191
A scaling factor of 0.9586 was used for the vibrational zero-point energy (VZPE).