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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for C2H4O (Ethylene oxide)

2009091E

G2

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -153.1420330     -153.5328850     0.3908520     0.0000000 153.5328850
cm-1   13229.7     13671.3     -441.6      
eV -4167.207 1.640 -4165.566 -4177.842 1.695 -4176.147 10.636 -0.055 10.581 0.000 4177.842
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).