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Calculated Ionization Energy for for CHCl2 (dichloromethyl radical)

2009091408

B1B95/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 -958.8511605     -959.1517852     0.3006246     0.0000000 959.1517852
cm-1   3702.1     3325.2     376.9      
eV -26091.667 0.459 -26091.208 -26099.847 0.412 -26099.435 8.180 0.047 8.227 0.000 26099.847
A scaling factor of 0.9579 was used for the vibrational zero-point energy (VZPE).