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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B1B95/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -136.8461672     -137.1085548     0.2623876     0.0000000 137.1085548
cm-1   5243.8     5167.7     76.1      
eV -3723.774 0.650 -3723.123 -3730.914 0.641 -3730.273 7.140 0.009 7.149 0.000 3730.914
A scaling factor of 0.883 was used for the vibrational zero-point energy (VZPE).