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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

M06-2X/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.9086766     -138.2424976     0.3338210     0.0000000 138.2424976
cm-1   5715.2     5268.4     446.8      
eV -3752.686 0.709 -3751.977 -3761.770 0.653 -3761.116 9.084 0.055 9.139 0.000 3761.770
A scaling factor of 0.9587 was used for the vibrational zero-point energy (VZPE).