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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

MP2/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7903387     -130.1479845     0.3576458     0.0000000 130.1479845
cm-1   4221.5     2877.0     1344.5      
eV -3531.775 0.523 -3531.251 -3541.507 0.357 -3541.150 9.732 0.167 9.899 0.000 3541.507
A scaling factor of 0.9525 was used for the vibrational zero-point energy (VZPE).