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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3LYPultrafine/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1573622     -130.5307774     0.3734152     0.0000000 130.5307774
cm-1   2967.9     3043.8     -75.9      
eV -3541.762 0.368 -3541.394 -3551.923 0.377 -3551.546 10.161 -0.009 10.152 0.000 3551.923
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).