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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for ()

LSDA/STO-3G

  Cation Neutral Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
A scaling factor of 0.8955 was used for the vibrational zero-point energy (VZPE).