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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

wB97X-D/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -35.7403249     -36.0467974     0.3064724     0.0000000 36.0467974
cm-1   3922.5     3478.5     444.0      
eV -972.544 0.486 -972.057 -980.883 0.431 -980.452 8.340 0.055 8.395 0.000 980.883
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).