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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3PW91/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0634743     -130.4295794     0.3661051     0.0000000 130.4295794
cm-1   2885.2     2921.7     -36.5      
eV -3539.207 0.358 -3538.849 -3549.169 0.362 -3548.807 9.962 -0.005 9.958 0.000 3549.169
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).