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

B97D3/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0833423     -130.4521594     0.3688171     0.0000000 130.4521594
cm-1   2861.5     2836.3     25.2      
eV -3539.748 0.355 -3539.393 -3549.784 0.352 -3549.432 10.036 0.003 10.039 0.000 3549.784
A scaling factor of 0.9856 was used for the vibrational zero-point energy (VZPE).