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

BLYP/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1073672     -130.4647459     0.3573787     0.0000000 130.4647459
cm-1   2796.5     2771.1     25.4      
eV -3540.402 0.347 -3540.055 -3550.126 0.344 -3549.783 9.725 0.003 9.728 0.000 3550.126
A scaling factor of 1.0016 was used for the vibrational zero-point energy (VZPE).