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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9203374     -130.2913511     0.3710137     0.0000000 130.2913511
cm-1   3007.4     3104.9     -97.5      
eV -3535.312 0.373 -3534.939 -3545.408 0.385 -3545.023 10.096 -0.012 10.084 0.000 3545.408
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).