Sorry. I lost your molecule. Please back up and try again.Sorry, I lost your molecule, please back up and select it 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 (hydrogen isocyanide cation)

2009091E

mPW1PW91/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.9660942     -93.4046310     0.4385368     0.0000000 93.4046310
cm-1   3459.8     3337.9     121.9      
eV -2529.736 0.429 -2529.307 -2541.669 0.414 -2541.255 11.933 0.015 11.948 0.000 2541.669
A scaling factor of 0.9592 was used for the vibrational zero-point energy (VZPE).