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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

MP2=FULL/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0008173     -130.3732488     0.3724315     0.0000000 130.3732488
cm-1   4197.2     2941.1     1256.1      
eV -3537.502 0.520 -3536.982 -3547.637 0.365 -3547.272 10.134 0.156 10.290 0.000 3547.637
A scaling factor of 0.9571 was used for the vibrational zero-point energy (VZPE).