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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3LYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1516903     -130.5234866     0.3717963     -130.1377665 0.3857201
cm-1   2867.6     2935.9     -68.4      
eV -3541.608 0.356 -3541.252 -3551.725 0.364 -3551.361 10.117 -0.008 10.109 -3541.229 10.496
A scaling factor of 0.9666 was used for the vibrational zero-point energy (VZPE).