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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3PW91/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7404886     -139.0768299     0.3363413     0.0000000 139.0768299
cm-1   5715.0     5194.2     520.8      
eV -3775.321 0.709 -3774.612 -3784.473 0.644 -3783.829 9.152 0.065 9.217 0.000 3784.473
A scaling factor of 0.9643 was used for the vibrational zero-point energy (VZPE).