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

B97D3/6-311+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 -130.0833773     -130.4526269     0.3692496     0.0000000 130.4526269
cm-1   2872.3     2871.3     1.1      
eV -3539.749 0.356 -3539.393 -3549.797 0.356 -3549.441 10.048 0.000 10.048 0.000 3549.797
A scaling factor of 0.987 was used for the vibrational zero-point energy (VZPE).