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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

B3LYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -184.2548397     -184.7301609     0.4753212     0.0000000 184.7301609
cm-1   1907.3     2341.1     -433.8      
eV -5013.829 0.236 -5013.593 -5026.763 0.290 -5026.473 12.934 -0.054 12.880 0.000 5026.763
A scaling factor of 0.9654 was used for the vibrational zero-point energy (VZPE).