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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

mPW1PW91/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7577072     -139.0910969     0.3333897     0.0000000 139.0910969
cm-1   5702.8     5202.2     500.6      
eV -3775.789 0.707 -3775.082 -3784.861 0.645 -3784.216 9.072 0.062 9.134 0.000 3784.861
A scaling factor of 0.9592 was used for the vibrational zero-point energy (VZPE).