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/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1475421     -130.5158497     0.3683076     0.0000000 130.5158497
cm-1   2802.7     2842.0     -39.3      
eV -3541.495 0.347 -3541.147 -3551.517 0.352 -3551.165 10.022 -0.005 10.017 0.000 3551.517
A scaling factor of 0.9966 was used for the vibrational zero-point energy (VZPE).