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

mPW1PW91/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1165985     -130.4844775     0.3678791     0.0000000 130.4844775
cm-1   2902.8     2976.2     -73.4      
eV -3540.653 0.360 -3540.293 -3550.663 0.369 -3550.294 10.010 -0.009 10.001 0.000 3550.663
A scaling factor of 0.9592 was used for the vibrational zero-point energy (VZPE).