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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for C3H5 (Allyl radical)

2009091E

TPSSh/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -116.9804449     -117.2687681     0.2883232     0.0000000 117.2687681
cm-1   14485.1     13958.5     526.7      
eV -3183.200 1.796 -3181.404 -3191.045 1.731 -3189.315 7.846 0.065 7.911 0.000 3191.045
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).