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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0109422     -130.3692517     0.3583095     0.0000000 130.3692517
cm-1   2859.2     2881.3     -22.1      
eV -3537.778 0.354 -3537.423 -3547.528 0.357 -3547.171 9.750 -0.003 9.747 0.000 3547.528
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).