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Geometries and energies of minima and transition state for cis and trans E-isomers of 1a obtained at B3LYP/6-31+G(d,p) level in the gas phase and using the DMSO polarizable continuum model (SMD).
| In the Gas Phase | E (ua) | G (ua) | ΔG (kcal/mol) | % |
| transE_1a | −816.730569 | −816.553707 | 1.47 | 8 |
| cisE_1a | −816.733307 | −816.55605 | 0 | 92 |
| In DMSO | E (ua) | G (ua) | ΔG (kcal/mol) | % |
| transE_1a | −816.763427 | −816.585816 | −1.68 | 94 |
| cisE_1a | −816.761415 | −816.583145 | 0 | 6 |
| TS_1a | −816.765271 | −816.557724 | 17.63 | - |
