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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

ROMP2/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7825881     -130.1335655     0.3509774     0.0000000 130.1335655
cm-1   3758.5     3062.2     696.3      
eV -3531.564 0.466 -3531.098 -3541.114 0.380 -3540.735 9.551 0.086 9.637 0.000 3541.114
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).