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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

wB97X-D/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7622650     -139.0909211     0.3286560     0.0000000 139.0909211
cm-1   5679.4     5191.4     488.1      
eV -3775.913 0.704 -3775.209 -3784.856 0.644 -3784.213 8.943 0.061 9.004 0.000 3784.856
A scaling factor of 0.9552 was used for the vibrational zero-point energy (VZPE).