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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

TPSSh/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1577681     -130.5232030     0.3654350     0.0000000 130.5232030
cm-1   2855.3     2908.6     -53.2      
eV -3541.773 0.354 -3541.419 -3551.717 0.361 -3551.356 9.944 -0.007 9.937 0.000 3551.717
A scaling factor of 0.9683 was used for the vibrational zero-point energy (VZPE).