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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

MP2=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7947283     -130.1522356     0.3575072     0.0000000 130.1522356
cm-1   4219.9     2875.3     1344.6      
eV -3531.894 0.523 -3531.371 -3541.622 0.356 -3541.266 9.728 0.167 9.895 0.000 3541.622
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).