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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD=FULL/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5932019     -138.9192092     0.3260073     0.0000000 138.9192092
cm-1   6030.1     5519.4     510.7      
eV -3771.313 0.748 -3770.565 -3780.184 0.684 -3779.500 8.871 0.063 8.934 0.000 3780.184
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).