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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

MP2=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 -129.7740755     -130.1392680     0.3651925     0.0000000 130.1392680
cm-1   4274.4     2863.4     1411.0      
eV -3531.332 0.530 -3530.802 -3541.270 0.355 -3540.915 9.937 0.175 10.112 0.000 3541.270
A scaling factor of 0.9344 was used for the vibrational zero-point energy (VZPE).