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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

BLYP/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1479026     -130.5160385     0.3681359     0.0000000 130.5160385
cm-1   2811.5     2851.0     -39.5      
eV -3541.505 0.349 -3541.156 -3551.522 0.353 -3551.169 10.017 -0.005 10.013 0.000 3551.522
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).