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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -30.2433867     -30.5761843     0.3327975     0.0000000 30.5761843
cm-1   5715.6     5258.2     457.3      
eV -822.964 0.709 -822.256 -832.020 0.652 -831.368 9.056 0.057 9.113 0.000 832.020
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).