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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B1B95/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.8921437     -959.1898655     0.2977218     0.0000000 959.1898655
cm-1   3701.6     3311.2     390.4      
eV -26092.782 0.459 -26092.323 -26100.884 0.411 -26100.473 8.101 0.048 8.150 0.000 26100.884
A scaling factor of 0.9571 was used for the vibrational zero-point energy (VZPE).