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/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4712463     -129.8133672     0.3421209     0.0000000 129.8133672
cm-1   2811.5     3172.1     -360.6      
eV -3523.092 0.349 -3522.743 -3532.401 0.393 -3532.008 9.310 -0.045 9.265 0.000 3532.401
A scaling factor of 0.9106 was used for the vibrational zero-point energy (VZPE).