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 -957.6329364     -957.9225225     0.2895860     0.0000000 957.9225225
cm-1   3779.0     3410.1     368.9      
eV -26058.517 0.469 -26058.049 -26066.397 0.423 -26065.975 7.880 0.046 7.926 0.000 26066.397
A scaling factor of 0.9471 was used for the vibrational zero-point energy (VZPE).