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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD(T)/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9334911     -130.3032112     0.3697201     0.0000000 130.3032112
cm-1   3022.8     3034.6     -11.8      
eV -3535.670 0.375 -3535.295 -3545.731 0.376 -3545.354 10.061 -0.001 10.059 0.000 3545.731
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).