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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

LSDA/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4534927     -129.8404380     0.3869453     0.0000000 129.8404380
cm-1   2880.5     2871.4     9.1      
eV -3522.609 0.357 -3522.252 -3533.138 0.356 -3532.782 10.529 0.001 10.530 0.000 3533.138
A scaling factor of 0.9837 was used for the vibrational zero-point energy (VZPE).