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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

LSDA/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4306495     -129.8109264     0.3802769     0.0000000 129.8109264
cm-1   2847.9     2827.5     20.4      
eV -3521.987 0.353 -3521.634 -3532.335 0.351 -3531.984 10.348 0.003 10.350 0.000 3532.335
A scaling factor of 0.989 was used for the vibrational zero-point energy (VZPE).