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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD/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 -129.8206765     -130.1890086     0.3683321     0.0000000 130.1890086
cm-1   2898.5     2968.2     -69.8      
eV -3532.600 0.359 -3532.241 -3542.623 0.368 -3542.255 10.023 -0.009 10.014 0.000 3542.623
A scaling factor of 0.9634 was used for the vibrational zero-point energy (VZPE).