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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBEPBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6446063     -138.9739495     0.3293433     0.0000000 138.9739495
cm-1   5686.8     5189.0     497.8      
eV -3772.712 0.705 -3772.007 -3781.673 0.643 -3781.030 8.962 0.062 9.024 0.000 3781.673
A scaling factor of 0.9931 was used for the vibrational zero-point energy (VZPE).