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Calculated average isotropic absolute shielding constants, σ, and corresponding chemical shifts, δ, in parenthesis calculated with respect to the butyl CH3 resonance, in ppm. Error on the mean, after considering 100 configurations, is ±0.1 ppm.
| xIL | σ (δ) H2 | σ (δ) H4 | σ (δ) H5 | σ (δ) CH3 Butyl |
|---|---|---|---|---|
| 1.00 | 19.82 (11.21) | 22.70 (8.34) | 22.14 (8.90) | 31.04 (0.00) |
| 0.50 | 20.25 (10.79) | 22.77 (8.26) | 22.72 (8.31) | 31.05 (−0.02) |
| 0.01 | 21.19 (9.84) | 23.64 7.40 | 23.73 (7.30) | 30.69 (0.35) |
