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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

B1B95/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -362.4500734     -362.8596335     0.4095602     0.0000000 362.8596335
cm-1   560.8     623.4     -62.6      
eV -9862.768 0.070 -9862.699 -9873.913 0.077 -9873.835 11.145 -0.008 11.137 0.000 9873.913
A scaling factor of 0.9549 was used for the vibrational zero-point energy (VZPE).