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Table 3 GIAO MP2/6-311G(d, p) calculated 1H chemical shielding (δ/ppm) for isolated and monohydrated 2TX

From: An ab initioand AIM investigation into the hydration of 2-thioxanthine

atom number H2O 2TX I II III IV V VI VII
12 --- 7.76 11.25 7.87 7.74 7.76 11.67 7.84 7.72
13 --- 8.75 8.72 13.15 8.75 8.78 8.76 8.73 8.78
14 --- 7.24 7.23 7.27 7.16 7.86 7.22 7.26 8.69
15 --- 7.93 7.96 8.07 11.21 7.83 8.01 12.33 7.88
17 0.11 --- 2.87 4.68 3.49 2.74 3.13 3.32 0.70
18 0.11 --- 1.11 1.17 1.16 0.19 1.21 1.37 0.70