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

CCSD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9112143     -130.2786564     0.3674422     0.0000000 130.2786564
cm-1   2875.3     2940.7     -65.4      
eV -3535.064 0.356 -3534.707 -3545.063 0.365 -3544.698 9.999 -0.008 9.991 0.000 3545.063
A scaling factor of 0.9412 was used for the vibrational zero-point energy (VZPE).