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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 ClOO (chloroperoxy radical)

2009091E

M06-2X/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -606.9865256     -607.4371242     0.4505986     0.0000000 607.4371242
cm-1   1129.7     990.9     138.8      
eV -16516.943 0.140 -16516.803 -16529.205 0.123 -16529.082 12.261 0.017 12.279 0.000 16529.205
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).
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