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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

ROMP2/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8226633     -130.1807092     0.3580459     0.0000000 130.1807092
cm-1   3638.6     3017.0     621.6      
eV -3532.654 0.451 -3532.203 -3542.397 0.374 -3542.023 9.743 0.077 9.820 0.000 3542.397
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).