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

HSEh1PBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.2775578     -128.5944544     0.3168965     0.0000000 128.5944544
cm-1   2506.2     2773.3     -267.1      
eV -3490.610 0.311 -3490.299 -3499.233 0.344 -3498.889 8.623 -0.033 8.590 0.000 3499.233
A scaling factor of 0.8831 was used for the vibrational zero-point energy (VZPE).