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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HSEh1PBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0206698     -130.3897469     0.3690771     0.0000000 130.3897469
cm-1   2902.7     2967.9     -65.2      
eV -3538.042 0.360 -3537.682 -3548.085 0.368 -3547.717 10.043 -0.008 10.035 0.000 3548.085
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).