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

BLYP/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1300850     -130.4941158     0.3640308     0.0000000 130.4941158
cm-1   2848.4     2832.5     16.0      
eV -3541.020 0.353 -3540.667 -3550.925 0.351 -3550.574 9.906 0.002 9.908 0.000 3550.925
A scaling factor of 0.9975 was used for the vibrational zero-point energy (VZPE).