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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HF/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4803193     -129.8212424     0.3409231     0.0000000 129.8212424
cm-1   2877.5     3203.7     -326.2      
eV -3523.339 0.357 -3522.982 -3532.616 0.397 -3532.218 9.277 -0.040 9.237 0.000 3532.616
A scaling factor of 0.9044 was used for the vibrational zero-point energy (VZPE).