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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 HCl- (hydrogen chloride anion)

2009091E

B97D3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -460.3475776     -460.8104130     0.4628354     0.0000000 460.8104130
cm-1   1295.3     1418.6     -123.2      
eV -12526.695 0.161 -12526.534 -12539.289 0.176 -12539.113 12.594 -0.015 12.579 0.000 12539.289
A scaling factor of 0.9804 was used for the vibrational zero-point energy (VZPE).