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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 SiC (magnesium monohydride)

2009091E

B3LYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -200.3862017     -200.6475779     0.2613762     0.0000000 200.6475779
cm-1   815.5     698.8     116.7      
eV -5452.786 0.101 -5452.685 -5459.898 0.087 -5459.812 7.112 0.014 7.127 0.000 5459.898
A scaling factor of 0.9668 was used for the vibrational zero-point energy (VZPE).