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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

ROMP2/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8208997     -130.1791536     0.3582539     0.0000000 130.1791536
cm-1   3635.1     3018.0     617.2      
eV -3532.606 0.451 -3532.156 -3542.355 0.374 -3541.981 9.749 0.077 9.825 0.000 3542.355
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).