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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

wB97X-D/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.9395769     -138.2716698     0.3320928     0.0000000 138.2716698
cm-1   5939.9     5429.7     510.2      
eV -3753.527 0.736 -3752.790 -3762.563 0.673 -3761.890 9.037 0.063 9.100 0.000 3762.563
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).