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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0742290     -130.4434919     0.3692630     0.0000000 130.4434919
cm-1   2979.7     3043.1     -63.4      
eV -3539.500 0.369 -3539.130 -3549.548 0.377 -3549.171 10.048 -0.008 10.040 0.000 3549.548
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).