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 H2S+ (Hydrogen sulfide cation)

2009091E

B3PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -398.9527987     -399.3343465     0.3815478     0.0000000 399.3343465
cm-1   3138.8     3212.9     -74.1      
eV -10856.058 0.389 -10855.669 -10866.440 0.398 -10866.042 10.382 -0.009 10.373 0.000 10866.440
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).