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 ClF (Chlorine monofluoride)

2009091E

MP3/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -558.6845188     -559.1374996     0.4529807     0.0000000 559.1374996
cm-1   436.9     373.5     63.4      
eV -15202.579 0.054 -15202.525 -15214.905 0.046 -15214.859 12.326 0.008 12.334 0.000 15214.905
A scaling factor of 0.9305 was used for the vibrational zero-point energy (VZPE).