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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B2PLYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4350680     -958.7353001     0.3002321     0.0000000 958.7353001
cm-1   3692.8     3335.0     357.8      
eV -26080.345 0.458 -26079.887 -26088.514 0.413 -26088.101 8.170 0.044 8.214 0.000 26088.514
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).