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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

MP2/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7681439     -130.1335653     0.3654213     0.0000000 130.1335653
cm-1   4272.6     2865.4     1407.2      
eV -3531.171 0.530 -3530.641 -3541.114 0.355 -3540.759 9.944 0.174 10.118 0.000 3541.114
A scaling factor of 0.9365 was used for the vibrational zero-point energy (VZPE).