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/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1438622     -130.5123387     0.3684765     0.0000000 130.5123387
cm-1   2809.8     2849.9     -40.1      
eV -3541.395 0.348 -3541.046 -3551.421 0.353 -3551.068 10.027 -0.005 10.022 0.000 3551.421
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).