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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3PW91/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7477103     -139.0825178     0.3348075     0.0000000 139.0825178
cm-1   5910.7     5385.4     525.4      
eV -3775.517 0.733 -3774.784 -3784.628 0.668 -3783.960 9.111 0.065 9.176 0.000 3784.628
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).