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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

CID/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -153.0709961     -153.4476880     0.3766919     0.0000000 153.4476880
cm-1   11704.0     12180.6     -476.6      
eV -4165.274 1.451 -4163.823 -4175.524 1.510 -4174.014 10.250 -0.059 10.191 0.000 4175.524
A scaling factor of 0.924 was used for the vibrational zero-point energy (VZPE).