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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7864050     -130.1468552     0.3604503     0.0000000 130.1468552
cm-1   2875.7     2876.9     -1.3      
eV -3531.668 0.357 -3531.311 -3541.476 0.357 -3541.119 9.808 -0.000 9.808 0.000 3541.476
A scaling factor of 0.9593 was used for the vibrational zero-point energy (VZPE).