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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 CH3CHF2 (vinyl cation)

2009091E

B2PLYP=FULL/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -77.5057485     -77.8197894     0.3140409     0.0000000 77.8197894
cm-1   7175.7     7755.2     -579.5      
eV -2109.039 0.890 -2108.149 -2117.584 0.962 -2116.623 8.545 -0.072 8.474 0.000 2117.584
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).