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. Author manuscript; available in PMC: 2018 Aug 25.
Published in final edited form as: J Nat Prod. 2017 Aug 3;80(8):2252–2262. doi: 10.1021/acs.jnatprod.7b00193

Table 3. DFT Relative Energies and Conformational Populations of Riolozatrione (1) and 6-epi-Riolozatrione (2).

conformer ΔEmPW1B95 %OPT ΔGmPW1B95 %mPW1B95 ΔEB3PW91 %OPT ΔGB3PW91 %B3PW91
1a 0.36 25.54 0.00 56.92 0.00 43.24 0.00 51.17
1b 1.02 8.31 1.03 10.05 0.94 8.80 0.40 25.92
1c 0.00 46.49 0.62 20.10 0.05 39.94 0.63 17.61
1d 0.51 19.66 0.88 12.93 1.00 8.02 1.34 5.29
2a 0.00 69.23 0.00 86.00 0.00 61.42 0.00 56.84
2b 0.84 16.88 1.17 11.06 0.94 12.78 0.57 21.75
2c 1.45 6.03 2.44 1.33 0.91 13.22 0.77 15.41
2d 1.29 7.86 1.59 5.57 0.94 12.57 1.33 5.98