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 -957.4632528     -957.7503419     0.2870891     0.0000000 957.7503419
cm-1   3778.6     3423.5     355.1      
eV -26053.900 0.468 -26053.432 -26061.712 0.424 -26061.288 7.812 0.044 7.856 0.000 26061.712
A scaling factor of 0.9422 was used for the vibrational zero-point energy (VZPE).