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 HOBr+ (Hypobromous acid cation)

2009091E

B3PW91/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2649.5463748     -2649.9348244     0.3884497     0.0000000 2649.9348244
cm-1   2649.5     2699.8     -50.3      
eV -72097.823 0.328 -72097.495 -72108.394 0.335 -72108.059 10.570 -0.006 10.564 0.000 72108.394
A scaling factor of 0.9643 was used for the vibrational zero-point energy (VZPE).