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/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4756026     -957.7653683     0.2897657     0.0000000 957.7653683
cm-1   3770.7     3413.1     357.6      
eV -26054.236 0.468 -26053.769 -26062.121 0.423 -26061.698 7.885 0.044 7.929 0.000 26062.121
A scaling factor of 0.9392 was used for the vibrational zero-point energy (VZPE).