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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

wB97X-D/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7410259     -959.0496905     0.3086646     0.0000000 959.0496905
cm-1   3703.2     3325.5     377.7      
eV -26088.670 0.459 -26088.211 -26097.069 0.412 -26096.657 8.399 0.047 8.446 0.000 26097.069
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).