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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 MgCl (magnesium monochloride)

2009091E

CID/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -659.0587569     -659.3391277     0.2803709     0.0000000 659.3391277
cm-1   261.3     216.6     44.7      
eV -17933.901 0.032 -17933.868 -17941.530 0.027 -17941.503 7.629 0.006 7.635 0.000 17941.530
A scaling factor of 0.9291 was used for the vibrational zero-point energy (VZPE).