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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HF/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.1297136     -138.4399716     0.3102580     0.0000000 138.4399716
cm-1   5781.6     5296.3     485.4      
eV -3758.701 0.717 -3757.984 -3767.143 0.657 -3766.487 8.443 0.060 8.503 0.000 3767.143
A scaling factor of 0.9044 was used for the vibrational zero-point energy (VZPE).