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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

M06-2X/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7422723     -959.0469490     0.3046768     0.0000000 959.0469490
cm-1   3706.1     3288.1     418.0      
eV -26088.704 0.459 -26088.244 -26096.995 0.408 -26096.587 8.291 0.052 8.342 0.000 26096.995
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).