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/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4705555     -957.7583563     0.2878009     0.0000000 957.7583563
cm-1   3757.3     3404.4     353.0      
eV -26054.099 0.466 -26053.633 -26061.930 0.422 -26061.508 7.831 0.044 7.875 0.000 26061.930
A scaling factor of 0.9344 was used for the vibrational zero-point energy (VZPE).