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

CISD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7769181     -130.1318704     0.3549523     0.0000000 130.1318704
cm-1   3104.7     2949.3     155.4      
eV -3531.410 0.385 -3531.025 -3541.068 0.366 -3540.703 9.659 0.019 9.678 0.000 3541.068
A scaling factor of 0.9218 was used for the vibrational zero-point energy (VZPE).