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. 2022 Mar 7;12(12):7516–7528. doi: 10.1039/d1ra07269b

Finite field calculations of the electric properties of [AuClX] (X = –CNH, –CNCH3, –CNCy, CO) monomers at the MP2 level. All values are in au.

Properties [AuCl(CNH)] [AuCl(CNCH3)] [AuCl(CNCy)] [AuCl(CO)]
μ 3.4907 4.0816 4.4677 1.6652
α 62.279 76.7312 129.8382 57.0902
α 42.5394 52.3356 95.3189 39.9445
α 101.7605 125.5225 193.3875 91.3818
IP1 0.3862 0.3776 0.3744 0.4125