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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HSEh1PBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6668661     -139.0005430     0.3336769     0.0000000 139.0005430
cm-1   5933.4     5406.1     527.3      
eV -3773.317 0.736 -3772.582 -3782.397 0.670 -3781.727 9.080 0.065 9.145 0.000 3782.397
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).