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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 -129.7659414     -130.1301635     0.3642221     0.0000000 130.1301635
cm-1   4222.1     2866.2     1355.9      
eV -3531.111 0.523 -3530.587 -3541.022 0.355 -3540.666 9.911 0.168 10.079 0.000 3541.022
A scaling factor of 0.9422 was used for the vibrational zero-point energy (VZPE).