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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 cation)

2009091E

MP2/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -655.8318818     -656.1090280     0.2771462     0.0000000 656.1090280
cm-1   266.0     227.4     38.6      
eV -17846.093 0.033 -17846.060 -17853.635 0.028 -17853.606 7.542 0.005 7.546 0.000 17853.635
A scaling factor of 0.9513 was used for the vibrational zero-point energy (VZPE).