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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBE1PBE/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4472029     -958.7523748     0.3051719     0.0000000 958.7523748
cm-1   3708.1     3319.2     388.9      
eV -26080.675 0.460 -26080.215 -26088.979 0.412 -26088.567 8.304 0.048 8.352 0.000 26088.979
A scaling factor of 0.9615 was used for the vibrational zero-point energy (VZPE).