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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)

2009091E

B3PW91/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -153.4085518     -153.7931238     0.3845720     0.0000000 153.7931238
cm-1   11440.1     12163.4     -723.3      
eV -4174.459 1.418 -4173.041 -4184.924 1.508 -4183.416 10.465 -0.090 10.375 0.000 4184.924
A scaling factor of 0.9651 was used for the vibrational zero-point energy (VZPE).