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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

B97D3/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -184.1700984     -184.6390821     0.4689837     0.0000000 184.6390821
cm-1   1958.2     2373.0     -414.9      
eV -5011.523 0.243 -5011.280 -5024.285 0.294 -5023.991 12.762 -0.051 12.710 0.000 5024.285
A scaling factor of 0.986 was used for the vibrational zero-point energy (VZPE).