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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 SiO+ (silicon monoxide cation)

2009091E

B3LYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -364.3018556     -364.7200162     0.4181606     -364.3016954 0.4183208
cm-1   542.5     598.0     -55.5      
eV -9913.158 0.067 -9913.090 -9924.536 0.074 -9924.462 11.379 -0.007 11.372 -9913.153 11.383
A scaling factor of 0.9603 was used for the vibrational zero-point energy (VZPE).