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/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1112619     -130.4789279     0.3676660     0.0000000 130.4789279
cm-1   2875.4     2925.5     -50.2      
eV -3540.507 0.357 -3540.151 -3550.512 0.363 -3550.149 10.005 -0.006 9.998 0.000 3550.512
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).