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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0348179     -130.3976520     0.3628342     0.0000000 130.3976520
cm-1   3039.9     3073.4     -33.5      
eV -3538.427 0.377 -3538.050 -3548.301 0.381 -3547.920 9.873 -0.004 9.869 0.000 3548.301
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).