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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

TPSSh/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 -958.7398859     -959.0453082     0.3054222     0.0000000 959.0453082
cm-1   3717.2     3332.3     384.9      
eV -26088.639 0.461 -26088.178 -26096.950 0.413 -26096.537 8.311 0.048 8.359 0.000 26096.950
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).