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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B3LYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7919393     -959.0995548     0.3076155     0.0000000 959.0995548
cm-1   3689.0     3301.5     387.5      
eV -26090.056 0.457 -26089.598 -26098.426 0.409 -26098.017 8.371 0.048 8.419 0.000 26098.426
A scaling factor of 0.9654 was used for the vibrational zero-point energy (VZPE).