Table 1. Energy profiles of the individual steps in the synthesis of the glutathione capped AuNCs.

Process step	Energy (E0) (kcal/mol)	Energy (E1)	Energy (E6)	Energy (E13)
Aux-glutathione + EDC + NHS	44.47	41.333	41.974	971.502
Aux-glutathione–EDC + NHS	42.622	33.818	43.684	911.661
Aux-glutathione–NHS	46.307	23.553	24.186	878.414
Net energy gain	1.837	−17.78	−17.788	−93.088