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

PBE1PBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0189222     -130.3863775     0.3674553     0.0000000 130.3863775
cm-1   3021.5     3101.7     -80.3      
eV -3537.995 0.375 -3537.620 -3547.994 0.385 -3547.609 9.999 -0.010 9.989 0.000 3547.994
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).