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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

TPSSh/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.8002896     -959.1058021     0.3055125     0.0000000 959.1058021
cm-1   3686.2     3313.4     372.8      
eV -26090.283 0.457 -26089.826 -26098.596 0.411 -26098.185 8.313 0.046 8.360 0.000 26098.596
A scaling factor of 0.9637 was used for the vibrational zero-point energy (VZPE).