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

wB97X-D/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1111961     -130.4814619     0.3702657     0.0000000 130.4814619
cm-1   3046.7     3124.3     -77.6      
eV -3540.506 0.378 -3540.128 -3550.581 0.387 -3550.194 10.075 -0.010 10.066 0.000 3550.581
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).