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 BS+ (boron monosulfide cation)

2009091E

HSEh1PBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -422.3732979     -422.7951694     0.4218715     0.0000000 422.7951694
cm-1   592.9     572.1     20.9      
eV -11493.362 0.074 -11493.288 -11504.842 0.071 -11504.771 11.480 0.003 11.482 0.000 11504.842
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).