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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

ROMP2/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7866492     -130.1438314     0.3571822     0.0000000 130.1438314
cm-1   3765.0     3077.0     688.0      
eV -3531.674 0.467 -3531.208 -3541.394 0.382 -3541.012 9.719 0.085 9.805 0.000 3541.394
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).