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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B97D3/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0366851     -130.4092167     0.3725317     0.0000000 130.4092167
cm-1   2880.9     2870.8     10.1      
eV -3538.478 0.357 -3538.121 -3548.615 0.356 -3548.259 10.137 0.001 10.138 0.000 3548.615
A scaling factor of 0.9828 was used for the vibrational zero-point energy (VZPE).