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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

LSDA/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4373440     -129.8283162     0.3909722     0.0000000 129.8283162
cm-1   2845.1     2887.1     -42.0      
eV -3522.169 0.353 -3521.817 -3532.808 0.358 -3532.450 10.639 -0.005 10.634 0.000 3532.808
A scaling factor of 0.9887 was used for the vibrational zero-point energy (VZPE).