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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HSEh1PBE/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6115119     -138.9479545     0.3364427     0.0000000 138.9479545
cm-1   5696.1     5204.6     491.5      
eV -3771.811 0.706 -3771.105 -3780.966 0.645 -3780.321 9.155 0.061 9.216 0.000 3780.966
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).