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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBEPBE/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9751404     -130.3384779     0.3633376     0.0000000 130.3384779
cm-1   2850.2     2832.0     18.2      
eV -3536.803 0.353 -3536.450 -3546.690 0.351 -3546.339 9.887 0.002 9.889 0.000 3546.690
A scaling factor of 0.9863 was used for the vibrational zero-point energy (VZPE).