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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

mPW1PW91/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0861272     -130.4588913     0.3727641     0.0000000 130.4588913
cm-1   2890.7     2976.4     -85.7      
eV -3539.824 0.358 -3539.465 -3549.967 0.369 -3549.598 10.143 -0.011 10.133 0.000 3549.967
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).