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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3PW91/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -136.8342981     -137.1018036     0.2675055     0.0000000 137.1018036
cm-1   5229.5     5144.6     84.9      
eV -3723.451 0.648 -3722.802 -3730.730 0.638 -3730.092 7.279 0.011 7.290 0.000 3730.730
A scaling factor of 0.885 was used for the vibrational zero-point energy (VZPE).