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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 SiF2 (Silicon difluoride)

2009091E

QCISD(T)/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -487.9813347     -488.3727239     0.3913891     0.0000000 488.3727239
cm-1   1050.7     968.2     82.5      
eV -13278.647 0.130 -13278.517 -13289.298 0.120 -13289.178 10.650 0.010 10.660 0.000 13289.298
A scaling factor of 0.9531 was used for the vibrational zero-point energy (VZPE).
version 0.0.1