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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP=FULL/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8976612     -130.2663090     0.3686477     0.0000000 130.2663090
cm-1   2995.8     2918.6     77.2      
eV -3534.695 0.371 -3534.324 -3544.727 0.362 -3544.365 10.031 0.010 10.041 0.000 3544.727
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).