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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B1B95/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7508983     -139.0763456     0.3254473     0.0000000 139.0763456
cm-1   5691.4     5202.3     489.1      
eV -3775.604 0.706 -3774.898 -3784.460 0.645 -3783.815 8.856 0.061 8.917 0.000 3784.460
A scaling factor of 0.9571 was used for the vibrational zero-point energy (VZPE).