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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 CH3CN (Acetonitrile)

2009091E

wB97X-D/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -132.3127500     -132.7529723     0.4402222     0.0000000 132.7529723
cm-1   8324.9     9566.7     -1241.8      
eV -3600.413 1.032 -3599.381 -3612.392 1.186 -3611.206 11.979 -0.154 11.825 0.000 3612.392
A scaling factor of 0.956 was used for the vibrational zero-point energy (VZPE).