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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

wB97X-D/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1057276     -130.4768455     0.3711179     0.0000000 130.4768455
cm-1   2922.2     2980.9     -58.7      
eV -3540.357 0.362 -3539.995 -3550.456 0.370 -3550.086 10.099 -0.007 10.091 0.000 3550.456
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).