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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9025134     -130.2740654     0.3715520     0.0000000 130.2740654
cm-1   3577.3     2955.1     622.2      
eV -3534.827 0.444 -3534.384 -3544.938 0.366 -3544.571 10.110 0.077 10.188 0.000 3544.938
A scaling factor of 0.9337 was used for the vibrational zero-point energy (VZPE).