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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8870928     -130.2498553     0.3627626     0.0000000 130.2498553
cm-1   2887.4     2942.9     -55.5      
eV -3534.408 0.358 -3534.050 -3544.279 0.365 -3543.914 9.871 -0.007 9.864 0.000 3544.279
A scaling factor of 0.9475 was used for the vibrational zero-point energy (VZPE).