Sorry. I lost your molecule. Please back up and try again.
return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for SiF2+ (Silicon difluoride cation)

2009091E

TPSSh/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -488.8689684     -489.2630780     0.3941095     0.0000000 489.2630780
cm-1   1083.1     949.8     133.3      
eV -13302.801 0.134 -13302.667 -13313.525 0.118 -13313.408 10.724 0.017 10.741 0.000 13313.525
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).
version 0.0.1