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

B2PLYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8970345     -130.2656842     0.3686497     0.0000000 130.2656842
cm-1   2995.8     2918.6     77.2      
eV -3534.678 0.371 -3534.307 -3544.710 0.362 -3544.348 10.031 0.010 10.041 0.000 3544.710
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).