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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3PW91/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7020325     -959.0070086     0.3049761     0.0000000 959.0070086
cm-1   3690.3     3295.6     394.7      
eV -26087.609 0.458 -26087.151 -26095.908 0.409 -26095.499 8.299 0.049 8.348 0.000 26095.908
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).