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

B3PW91/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.3487865     -128.6695918     0.3208053     0.0000000 128.6695918
cm-1   2479.7     2731.2     -251.5      
eV -3492.548 0.307 -3492.241 -3501.278 0.339 -3500.939 8.730 -0.031 8.698 0.000 3501.278
A scaling factor of 0.885 was used for the vibrational zero-point energy (VZPE).