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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBEPBE/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0261049     -130.3940202     0.3679153     0.0000000 130.3940202
cm-1   2832.0     2864.4     -32.4      
eV -3538.190 0.351 -3537.839 -3548.202 0.355 -3547.847 10.011 -0.004 10.007 0.000 3548.202
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).