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

HF/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4494057     -129.7943738     0.3449681     0.0000000 129.7943738
cm-1   2810.9     3179.0     -368.2      
eV -3522.497 0.349 -3522.149 -3531.885 0.394 -3531.490 9.387 -0.046 9.341 0.000 3531.885
A scaling factor of 0.9042 was used for the vibrational zero-point energy (VZPE).