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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD(T)=FULL/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 -129.9715019     -130.3429782     0.3714763     0.0000000 130.3429782
cm-1   3016.3     3055.7     -39.4      
eV -3536.704 0.374 -3536.330 -3546.813 0.379 -3546.434 10.108 -0.005 10.103 0.000 3546.813
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).