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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

HSEh1PBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4531698     -958.7608744     0.3077046     0.0000000 958.7608744
cm-1   3717.4     3328.7     388.7      
eV -26080.837 0.461 -26080.376 -26089.210 0.413 -26088.797 8.373 0.048 8.421 0.000 26089.210
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).