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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD(T)/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8342726     -130.2039054     0.3696328     0.0000000 130.2039054
cm-1   2866.5     2888.5     -22.0      
eV -3532.970 0.355 -3532.615 -3543.028 0.358 -3542.670 10.058 -0.003 10.055 0.000 3543.028
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).