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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBE1PBE/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0101583     -130.3791907     0.3690324     0.0000000 130.3791907
cm-1   3031.9     3116.4     -84.5      
eV -3537.756 0.376 -3537.380 -3547.798 0.386 -3547.412 10.042 -0.010 10.031 0.000 3547.798
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).