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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP=FULL/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0234516     -130.3928303     0.3693787     0.0000000 130.3928303
cm-1   2980.4     3036.3     -55.9      
eV -3538.118 0.370 -3537.749 -3548.169 0.376 -3547.793 10.051 -0.007 10.044 0.000 3548.169
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).