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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

wB97X-D/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7386960     -959.0474130     0.3087170     0.0000000 959.0474130
cm-1   3918.3     3503.1     415.2      
eV -26088.607 0.486 -26088.121 -26097.007 0.434 -26096.573 8.401 0.051 8.452 0.000 26097.007
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).