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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

TPSSh/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.9784608     -138.3103713     0.3319105     0.0000000 138.3103713
cm-1   5702.3     5212.8     489.4      
eV -3754.585 0.707 -3753.878 -3763.617 0.646 -3762.970 9.032 0.061 9.092 0.000 3763.617
A scaling factor of 0.9688 was used for the vibrational zero-point energy (VZPE).