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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

B97D3/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 -184.1716296     -184.6422101     0.4705806     0.0000000 184.6422101
cm-1   1981.5     2395.2     -413.7      
eV -5011.565 0.246 -5011.319 -5024.370 0.297 -5024.073 12.805 -0.051 12.754 0.000 5024.370
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).