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/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1338897     -130.5063213     0.3724316     0.0000000 130.5063213
cm-1   2911.9     2952.3     -40.4      
eV -3541.123 0.361 -3540.762 -3551.258 0.366 -3550.892 10.134 -0.005 10.129 0.000 3551.258
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).