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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3PW91/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 -130.1017861     -130.4734692     0.3716831     0.0000000 130.4734692
cm-1   2887.7     2956.7     -69.0      
eV -3540.250 0.358 -3539.892 -3550.364 0.367 -3549.997 10.114 -0.009 10.105 0.000 3550.364
A scaling factor of 0.9651 was used for the vibrational zero-point energy (VZPE).