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/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4841355     -129.8242018     0.3400663     0.0000000 129.8242018
cm-1   2842.1     3183.3     -341.2      
eV -3523.443 0.352 -3523.090 -3532.696 0.395 -3532.302 9.254 -0.042 9.211 0.000 3532.696
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).