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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD(T)=FULL/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9728670     -130.3419267     0.3690598     0.0000000 130.3419267
cm-1   2995.0     3028.7     -33.7      
eV -3536.742 0.371 -3536.370 -3546.784 0.376 -3546.409 10.043 -0.004 10.038 0.000 3546.784
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).