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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5291046     -957.8249481     0.2958435     0.0000000 957.8249481
cm-1   3688.4     3332.5     355.9      
eV -26055.692 0.457 -26055.235 -26063.742 0.413 -26063.329 8.050 0.044 8.094 0.000 26063.742
A scaling factor of 0.9473 was used for the vibrational zero-point energy (VZPE).