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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 Mg2 (Magnesium diatomic)

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 -399.0278824     -399.2587733     0.2308908     0.0000000 399.2587733
cm-1   101.9     7.7     94.2      
eV -10858.101 0.013 -10858.088 -10864.384 0.001 -10864.383 6.283 0.012 6.295 0.000 10864.384
A scaling factor of 0.9593 was used for the vibrational zero-point energy (VZPE).