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

HF/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.3882037     -129.7446573     0.3564536     0.0000000 129.7446573
cm-1   2630.1     3089.9     -459.8      
eV -3520.832 0.326 -3520.506 -3530.532 0.383 -3530.149 9.700 -0.057 9.643 0.000 3530.532
A scaling factor of 0.8999 was used for the vibrational zero-point energy (VZPE).