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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

QCISD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -459.7646536     -460.2115981     0.4469445     0.0000000 460.2115981
cm-1   1315.5     1421.0     -105.5      
eV -12510.832 0.163 -12510.669 -12522.994 0.176 -12522.818 12.162 -0.013 12.149 0.000 12522.994
A scaling factor of 0.9593 was used for the vibrational zero-point energy (VZPE).