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

wB97X-D/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0206776     -130.4011668     0.3804892     0.0000000 130.4011668
cm-1   3053.2     3058.0     -4.9      
eV -3538.043 0.379 -3537.664 -3548.396 0.379 -3548.017 10.354 -0.001 10.353 0.000 3548.396
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).