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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

PBEPBEultrafine/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.3478577     -958.6465418     0.2986841     0.0000000 958.6465418
cm-1   3687.1     3309.7     377.4      
eV -26077.971 0.457 -26077.514 -26086.099 0.410 -26085.689 8.128 0.047 8.174 0.000 26086.099
A scaling factor of 0.9886 was used for the vibrational zero-point energy (VZPE).