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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0735923     -130.4430067     0.3694144     0.0000000 130.4430067
cm-1   2864.2     2924.7     -60.4      
eV -3539.482 0.355 -3539.127 -3549.535 0.363 -3549.172 10.052 -0.007 10.045 0.000 3549.535
A scaling factor of 0.961 was used for the vibrational zero-point energy (VZPE).