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 HNO (Nitrosyl hydride)

2009091408

B3LYP/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -26.0016934     -26.3804139     0.3787206     0.0000000 26.3804139
cm-1   2887.9     2974.6     -86.7      
eV -707.542 0.358 -707.184 -717.848 0.369 -717.479 10.306 -0.011 10.295 0.000 717.848
A scaling factor of 0.9657 was used for the vibrational zero-point energy (VZPE).