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

PBEPBEultrafine/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0251348     -130.3894120     0.3642772     0.0000000 130.3894120
cm-1   2836.6     2852.5     -15.8      
eV -3538.164 0.352 -3537.812 -3548.076 0.354 -3547.723 9.912 -0.002 9.911 0.000 3548.076
A scaling factor of 0.9931 was used for the vibrational zero-point energy (VZPE).