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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

M06-2X/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0695976     -130.4454017     0.3758041     0.0000000 130.4454017
cm-1   3022.2     3170.1     -147.9      
eV -3539.374 0.375 -3538.999 -3549.600 0.393 -3549.207 10.226 -0.018 10.208 0.000 3549.600
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).