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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 CH2Cl (chloromethyl radical)

2009091E

PBEPBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -498.8972053     -499.2171518     0.3199465     0.0000000 499.2171518
cm-1   5344.6     4817.5     527.1      
eV -13575.683 0.663 -13575.021 -13584.390 0.597 -13583.792 8.706 0.065 8.772 0.000 13584.390
A scaling factor of 0.9909 was used for the vibrational zero-point energy (VZPE).