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

MP4=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 -957.5091241     -957.7940690     0.2849448     0.0000000 957.7940690
cm-1   3773.1     3425.9     347.2      
eV -26055.148 0.468 -26054.681 -26062.902 0.425 -26062.477 7.754 0.043 7.797 0.000 26062.902
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).