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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

HF/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.1139954     -957.4193666     0.3053712     0.0000000 957.4193666
cm-1   3701.8     3361.1     340.7      
eV -26044.396 0.459 -26043.937 -26052.706 0.417 -26052.289 8.310 0.042 8.352 0.000 26052.706
A scaling factor of 0.9086 was used for the vibrational zero-point energy (VZPE).