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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 (ethylene oxide cation)

2009091E

QCISD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -153.1401851     -153.5208590     0.3806739     0.0000000 153.5208590
cm-1   11634.1     12204.8     -570.7      
eV -4167.156 1.442 -4165.714 -4177.515 1.513 -4176.002 10.359 -0.071 10.288 0.000 4177.515
A scaling factor of 0.9555 was used for the vibrational zero-point energy (VZPE).