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. 2022 Aug 24;61(35):13846–13857. doi: 10.1021/acs.inorgchem.2c01777

Table 1. Calculated (DLPNO-CCSD(T)/def2-TZVPP(ecp)) RSE Values (kcal/mol) for Compounds 1^El, 2^El, 3^El, and 4^El.

1^Tl	1.85^a	2^Tl		3^Tl		4^Tl
1^C(10j,29,37)	27.27	2^C	27.27	3^C(24)	36.32	4^C(24)	36.97
1^Si(10j,37b,38)	36.09	2^Si(37b,38)	39.32	3^Si	36.09	4^Si	37.09
1^Ge(35)	38.70	2^Ge	40.67	3^Ge	37.95	4^Ge	38.70
1^Sn	36.29^a	2^Sn	39.12	3^Sn	35.89	4^Sn	36.67^a
1^Pb	15.22^b	2^Pb		3^Pb		4^Pb
1^N(10j)	13.96	2^N	21.63	3^N	41.59	4^N	37.76
1^P(10j)	6.06	2^P	12.24	3^P	17.02	4^P	18.35
1^As	5.74	2^As	12.04	3^As	15.83	4^As	17.03
1^Sb	5.77	2^Sb	12.10	3^Sb	14.21	4^Sb	15.36
1^Bi	6.34	2^Bi	10.01	3^Bi	12.41	4^Bi	13.49
1^O(10j)	28.42	2^O	21.40	3^O	33.78	4^O	35.52
1^S(10j)	28.77	2^S	19.36	3^S	22.44	4^S	24.67
1^Se	25.71	2^Se	18.87	3^Se	20.33	4^Se	22.20
1^Te	26.52	2^Te	20.49	3^Te	19.86	4^Te	21.71
1^Po	24.98	2^Po	19.62	3^Po	18.55	4^Po	20.14

^a

Calculated according to Scheme 1.

^b

Calculated as the average between the RSEs resulting from reactions in Scheme 2.