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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

TPSSh/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1223817     -130.4840916     0.3617099     0.0000000 130.4840916
cm-1   2859.2     2877.6     -18.4      
eV -3540.810 0.354 -3540.456 -3550.653 0.357 -3550.296 9.843 -0.002 9.840 0.000 3550.653
A scaling factor of 0.9724 was used for the vibrational zero-point energy (VZPE).