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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9452164     -130.3163119     0.3710955     0.0000000 130.3163119
cm-1   2913.8     2984.7     -70.9      
eV -3535.989 0.361 -3535.628 -3546.087 0.370 -3545.717 10.098 -0.009 10.089 0.000 3546.087
A scaling factor of 0.9505 was used for the vibrational zero-point energy (VZPE).