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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3PW91/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0969260     -130.4687571     0.3718311     0.0000000 130.4687571
cm-1   2894.0     2948.0     -54.0      
eV -3540.117 0.359 -3539.759 -3550.235 0.365 -3549.870 10.118 -0.007 10.111 0.000 3550.235
A scaling factor of 0.9643 was used for the vibrational zero-point energy (VZPE).