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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B97D3/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7089047     -139.0341542     0.3252495     0.0000000 139.0341542
cm-1   5821.5     5311.4     510.2      
eV -3774.461 0.722 -3773.739 -3783.312 0.659 -3782.653 8.850 0.063 8.914 0.000 3783.312
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).