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

TPSSh/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1287750     -130.4984798     0.3697048     0.0000000 130.4984798
cm-1   2840.6     2901.2     -60.7      
eV -3540.984 0.352 -3540.632 -3551.044 0.360 -3550.685 10.060 -0.008 10.053 0.000 3551.044
A scaling factor of 0.9673 was used for the vibrational zero-point energy (VZPE).