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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

mPW1PW91/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -153.3802145     -153.7572344     0.3770199     0.0000000 153.7572344
cm-1   11442.0     12115.2     -673.2      
eV -4173.688 1.419 -4172.269 -4183.947 1.502 -4182.445 10.259 -0.083 10.176 0.000 4183.947
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).