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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HF/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.1493922     -138.4626522     0.3132600     0.0000000 138.4626522
cm-1   5758.7     5275.9     482.8      
eV -3759.236 0.714 -3758.522 -3767.760 0.654 -3767.106 8.524 0.060 8.584 0.000 3767.760
A scaling factor of 0.9086 was used for the vibrational zero-point energy (VZPE).