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

MP2=FULL/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.6400595     -957.9305615     0.2905020     0.0000000 957.9305615
cm-1   3788.1     3419.7     368.4      
eV -26058.711 0.470 -26058.242 -26066.616 0.424 -26066.192 7.905 0.046 7.951 0.000 26066.616
A scaling factor of 0.9486 was used for the vibrational zero-point energy (VZPE).