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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

wB97X-D/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 -130.0779155     -130.4517502     0.3738348     0.0000000 130.4517502
cm-1   3037.4     3129.1     -91.6      
eV -3539.600 0.377 -3539.223 -3549.773 0.388 -3549.385 10.173 -0.011 10.161 0.000 3549.773
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).