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 CHCl2 (dichloromethyl radical)

2009091408

PBE1PBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4129328     -958.7212573     0.3083245     0.0000000 958.7212573
cm-1   3746.1     3338.8     407.3      
eV -26079.742 0.464 -26079.278 -26088.132 0.414 -26087.718 8.390 0.051 8.440 0.000 26088.132
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).