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

CCD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.9299375     -129.2855591     0.3556216     0.0000000 129.2855591
cm-1   3025.9     2754.1     271.9      
eV -3508.362 0.375 -3507.987 -3518.039 0.341 -3517.698 9.677 0.034 9.711 0.000 3518.039
A scaling factor of 0.9723 was used for the vibrational zero-point energy (VZPE).