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 HNS (hydrogen bromide)

2009091E

CCSD(T)/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2572.8261813     -2573.2449828     0.4188015     0.0000000 2573.2449828
cm-1   1190.6     1289.0     -98.4      
eV -70010.161 0.148 -70010.013 -70021.557 0.160 -70021.397 11.396 -0.012 11.384 0.000 70021.557
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).