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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 NH3NH3 (Silicon Monoselenide)

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 -2690.7090836     -2691.0816978     0.3726142     0.0000000 2691.0816978
cm-1   265.0     275.8     -10.8      
eV -73217.918 0.033 -73217.885 -73228.057 0.034 -73228.023 10.139 -0.001 10.138 0.000 73228.057
A scaling factor of 0.9668 was used for the vibrational zero-point energy (VZPE).