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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 MgH+ (magnesium monohydride cation)

2009091E

B1B95/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -200.3856630     -200.6392157     0.2535527     0.0000000 200.6392157
cm-1   824.5     704.0     120.5      
eV -5452.771 0.102 -5452.669 -5459.671 0.087 -5459.583 6.900 0.015 6.914 0.000 5459.671
A scaling factor of 0.9585 was used for the vibrational zero-point energy (VZPE).