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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0219853     -130.3913878     0.3694025     0.0000000 130.3913878
cm-1   2979.5     3035.4     -55.9      
eV -3538.078 0.369 -3537.709 -3548.130 0.376 -3547.754 10.052 -0.007 10.045 0.000 3548.130
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).