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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 NaCl+ (sodium chloride cation)

2009091E

HF/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -618.0571439     -618.3400456     0.2829017     0.0000000 618.3400456
cm-1   62.1     157.7     -95.6      
eV -16818.190 0.008 -16818.182 -16825.888 0.020 -16825.869 7.698 -0.012 7.686 0.000 16825.888
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).