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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

B3PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -153.3526224     -153.7303702     0.3777478     0.0000000 153.7303702
cm-1   11515.4     12159.3     -643.8      
eV -4172.937 1.428 -4171.509 -4183.216 1.508 -4181.709 10.279 -0.080 10.199 0.000 4183.216
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).