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. 2023 Nov 16;127(47):9895–9910. doi: 10.1021/acs.jpca.3c04277

Table 5. Topological Parameters Computed for Investigated Compounds at BCPs.

compound interaction ρ (r) 2ρ (r) G (r) V (r) H (r) BE (kJ/mol)
NBD-S1 1 0.010 0.036 0.0075 –0,0058 0.0016 –7.613
2 0.012 0.050 0.0110 –0.0095 0.0015 –12.471
NBD-S2 1 0.012 0.050 0.0110 –0.0095 0.0015 –12.471
NBD-S3 1 0.010 0.038 0.0077 –0.0059 0.0018 –7.745
2 0.012 0.050 0.0110 –0.0096 0.0014 –12.602
NBD-S4 1 0.0079 0.031 0.00603 –0.0041 0.0019 –5.382
2 0.0083 0.030 0.0065 –0.0053 0.0012 –6.957
3 0.010 0.038 0.0078 –0.0059 0.0018 –7.745
4 0.012 0.049 0.0110 –0.0096 0.0014 –12.602