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 SF5 (Sulfur pentafluoride)

2009091408

MP2/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -890.1107993     -890.4746365     0.3638372     0.0000000 890.4746365
cm-1   3235.9     3122.0     113.8      
eV -24221.147 0.401 -24220.745 -24231.047 0.387 -24230.660 9.901 0.014 9.915 0.000 24231.047
A scaling factor of 0.9545 was used for the vibrational zero-point energy (VZPE).