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1 parent 123634c commit e08dc52Copy full SHA for e08dc52
electrolyte/magnesium/data/README.md
@@ -41,6 +41,8 @@ model. Mg(H2O)6, (DMSO)2, and (H2O)8 are used as the chemical references for 25M
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(n = 1-4, 6, 8, 10, 12) at different DFT levels of theory and using the PCM solvation
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model
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+**mg_exp_spectrum.csv**:
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+* 25Mg chemical shift experimental data
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**Note**: avg and max correspond to the type of the isotropic shielding tensor of the
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chemical reference
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