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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 FOO+ (Fluorine dioxide cation)

2009091E

HSEh1PBE/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -249.3777323     -249.8487595     0.4710272     0.0000000 249.8487595
cm-1   1566.6     1161.7     404.9      
eV -6785.913 0.194 -6785.719 -6798.731 0.144 -6798.586 12.817 0.050 12.868 0.000 6798.731
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).