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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0500968     -130.4162258     0.3661290     0.0000000 130.4162258
cm-1   2853.9     2897.3     -43.5      
eV -3538.843 0.354 -3538.489 -3548.806 0.359 -3548.447 9.963 -0.005 9.957 0.000 3548.806
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).