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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 (Silyl cation)

2009091E

B3LYP/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 -290.9494483     -291.2494921     0.3000438     0.0000000 291.2494921
cm-1   4637.0     4452.7     184.3      
eV -7917.137 0.575 -7916.562 -7925.302 0.552 -7924.750 8.165 0.023 8.187 0.000 7925.302
A scaling factor of 0.9704 was used for the vibrational zero-point energy (VZPE).