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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

wB97X-D/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0703873     -130.4372861     0.3668988     0.0000000 130.4372861
cm-1   2899.3     2952.7     -53.4      
eV -3539.395 0.359 -3539.036 -3549.379 0.366 -3549.013 9.984 -0.007 9.977 0.000 3549.379
A scaling factor of 0.9526 was used for the vibrational zero-point energy (VZPE).