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 SF+ (sulfur monofluoride cation)

2009091E

B2PLYP=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -497.4455286     -497.8154767     0.3699481     0.0000000 497.8154767
cm-1   467.6     383.9     83.6      
eV -13536.181 0.058 -13536.123 -13546.248 0.048 -13546.200 10.067 0.010 10.077 0.000 13546.248
A scaling factor of 0.9542 was used for the vibrational zero-point energy (VZPE).