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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBE1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.8292600     -138.1637730     0.3345129     0.0000000 138.1637730
cm-1   5697.2     5179.8     517.3      
eV -3750.525 0.706 -3749.819 -3759.627 0.642 -3758.985 9.103 0.064 9.167 0.000 3759.627
A scaling factor of 0.9604 was used for the vibrational zero-point energy (VZPE).