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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CID/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8828006     -130.2509956     0.3681950     0.0000000 130.2509956
cm-1   3736.5     3267.3     469.2      
eV -3534.291 0.463 -3533.827 -3544.310 0.405 -3543.905 10.019 0.058 10.077 0.000 3544.310
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).