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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYPultrafine/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7957502     -139.1286413     0.3328911     0.0000000 139.1286413
cm-1   5703.3     5192.7     510.6      
eV -3776.824 0.707 -3776.117 -3785.883 0.644 -3785.239 9.058 0.063 9.122 0.000 3785.883
A scaling factor of 0.9667 was used for the vibrational zero-point energy (VZPE).