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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

TPSSh/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1539744     -130.5222793     0.3683050     0.0000000 130.5222793
cm-1   2846.7     2891.6     -44.9      
eV -3541.670 0.353 -3541.317 -3551.692 0.359 -3551.333 10.022 -0.006 10.017 0.000 3551.692
A scaling factor of 0.9637 was used for the vibrational zero-point energy (VZPE).