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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBE1PBE/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -953.9558591     -954.2665179     0.3106588     0.0000000 954.2665179
cm-1   3750.8     3250.1     500.6      
eV -25958.459 0.465 -25957.994 -25966.913 0.403 -25966.510 8.453 0.062 8.516 0.000 25966.913
A scaling factor of 0.9598 was used for the vibrational zero-point energy (VZPE).