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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

mPW1PW91/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7851338     -959.0939150     0.3087812     0.0000000 959.0939150
cm-1   3701.0     3323.1     377.9      
eV -26089.870 0.459 -26089.411 -26098.273 0.412 -26097.861 8.402 0.047 8.449 0.000 26098.273
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).