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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

CCSD/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5553837     -957.8584346     0.3030509     0.0000000 957.8584346
cm-1   3722.2     3370.0     352.2      
eV -26056.407 0.461 -26055.946 -26064.654 0.418 -26064.236 8.246 0.044 8.290 0.000 26064.654
A scaling factor of 0.9634 was used for the vibrational zero-point energy (VZPE).