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

MP3=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 -957.6547782     -957.9507640     0.2959858     0.0000000 957.9507640
cm-1   3991.4     3579.7     411.7      
eV -26059.112 0.495 -26058.617 -26067.166 0.444 -26066.722 8.054 0.051 8.105 0.000 26067.166
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).