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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 (Silicon trifluoride radical)

2009091E

mPW1PW91/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -585.7059569     -586.0363978     0.3304409     0.0000000 586.0363978
cm-1   2054.6     1897.3     157.3      
eV -15937.870 0.255 -15937.615 -15946.861 0.235 -15946.626 8.992 0.020 9.011 0.000 15946.861
A scaling factor of 0.9496 was used for the vibrational zero-point energy (VZPE).