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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

M06-2X/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0421684     -130.4152684     0.3731000     0.0000000 130.4152684
cm-1   2911.5     3010.0     -98.6      
eV -3538.627 0.361 -3538.266 -3548.780 0.373 -3548.407 10.153 -0.012 10.140 0.000 3548.780
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).