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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

MP2/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -35.1485476     -35.4557315     0.3071839     0.0000000 35.4557315
cm-1   3685.6     3366.1     319.5      
eV -956.441 0.457 -955.984 -964.800 0.417 -964.382 8.359 0.040 8.399 0.000 964.800
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).