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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5212330     -138.8438977     0.3226646     0.0000000 138.8438977
cm-1   5745.2     5271.2     473.9      
eV -3769.354 0.712 -3768.642 -3778.135 0.654 -3777.481 8.780 0.059 8.839 0.000 3778.135
A scaling factor of 0.9475 was used for the vibrational zero-point energy (VZPE).