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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3LYPultrafine/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 -958.7324320     -959.0400285     0.3075965     0.0000000 959.0400285
cm-1   3705.1     3314.7     390.4      
eV -26088.436 0.459 -26087.977 -26096.806 0.411 -26096.395 8.370 0.048 8.419 0.000 26096.806
A scaling factor of 0.9627 was used for the vibrational zero-point energy (VZPE).