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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBEPBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0220684     -130.3893222     0.3672539     0.0000000 130.3893222
cm-1   2825.3     2834.7     -9.4      
eV -3538.080 0.350 -3537.730 -3548.074 0.351 -3547.722 9.993 -0.001 9.992 0.000 3548.074
A scaling factor of 0.9888 was used for the vibrational zero-point energy (VZPE).