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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

MP2/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -25.8442428     -26.2055436     0.3613008     0.0000000 26.2055436
cm-1   3293.2     2880.7     412.5      
eV -703.258 0.408 -702.849 -713.089 0.357 -712.732 9.831 0.051 9.883 0.000 713.089
A scaling factor of 0.9528 was used for the vibrational zero-point energy (VZPE).