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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

TPSSh/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1634531     -130.5301245     0.3666714     0.0000000 130.5301245
cm-1   2950.4     3008.1     -57.7      
eV -3541.928 0.366 -3541.562 -3551.905 0.373 -3551.532 9.978 -0.007 9.970 0.000 3551.905
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).