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

PBE1PBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9980183     -130.3646016     0.3665833     0.0000000 130.3646016
cm-1   2916.6     2980.3     -63.8      
eV -3537.426 0.362 -3537.064 -3547.401 0.370 -3547.032 9.975 -0.008 9.967 0.000 3547.401
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).