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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 NCl (nitrogen monochloride)

2009091E

HF/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -513.4768126     -513.8910114     0.4141987     0.0000000 513.8910114
cm-1   292.0     364.4     -72.4      
eV -13972.415 0.036 -13972.378 -13983.686 0.045 -13983.640 11.271 -0.009 11.262 0.000 13983.686
A scaling factor of 0.9086 was used for the vibrational zero-point energy (VZPE).