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

B3LYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1371384     -130.5089093     0.3717709     0.0000000 130.5089093
cm-1   2880.7     2938.6     -57.9      
eV -3541.212 0.357 -3540.854 -3551.328 0.364 -3550.964 10.116 -0.007 10.109 0.000 3551.328
A scaling factor of 0.9668 was used for the vibrational zero-point energy (VZPE).