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 BrF (Bromine monofluoride)

2009091E

CCD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2671.9194021     -2672.3512446     0.4318425     0.0000000 2672.3512446
cm-1   378.7     328.8     49.9      
eV -72706.624 0.047 -72706.578 -72718.376 0.041 -72718.335 11.751 0.006 11.757 0.000 72718.376
A scaling factor of 0.9337 was used for the vibrational zero-point energy (VZPE).