. 2022 May 6;61(20):7729–7745. doi: 10.1021/acs.inorgchem.1c03957

Table 2. Energetic Results of DFT Calculations with Gaussian16, M062X/LANL2DZ for cis- and trans-C21 Considering All Possible Absolute Configurations for Sulfur Atoms²³.

entry	isomer^a	cis-C21E (hartree)	trans-C21E (hartree)	Δ(cis–trans)^b kcal/mol	Δ(trans–trans)^b kcal/mol
1	R″/S‴	–1359.7071453	–1359.7283893	13.3	0.0
2	R″/R‴	–1359.7103260	–1359.7218970	11.3	4.1
3	S″/S‴	–1359.7082496	–1359.7247720	12.6	2.3
4	S″/R‴	–1359.7126554	–1359.7253195	9.9	1.9

The configuration descriptors refer to the sulfur atom of the chain with double prime numbering (′′), and the chain with triple prime (′′′), as shown in Figure 3.

Relative energy values referred to the most stable trans isomer.

Table 2. Energetic Results of DFT Calculations with Gaussian16, M062X/LANL2DZ for cis- and trans-C21 Considering All Possible Absolute Configurations for Sulfur Atoms23.

Table 2. Energetic Results of DFT Calculations with Gaussian16, M062X/LANL2DZ for cis- and trans-C21 Considering All Possible Absolute Configurations for Sulfur Atoms²³.