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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3LYP/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 -130.1526736     -130.5275706     0.3748970     -130.1388901 0.3886805
cm-1   2865.7     2943.8     -78.1      
eV -3541.634 0.355 -3541.279 -3551.836 0.365 -3551.471 10.201 -0.010 10.192 -3541.259 10.577
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).