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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Apr-2024	/Ag/111/K_5_H2O/COOH opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-290.70943527; eV
	25-Apr-2024	/Ag/110/K_3_H2O/CO freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-245.78313996; eV
	10-Sep-2025	/System_B_without_the_silyl_group Bb	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1986.40416466; Eh
	10-Sep-2025	/System_B_without_the_silyl_group BTS1	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1986.40087306; Eh
	10-Sep-2025	/System_B_without_the_silyl_group Bd	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1577.22032647; Eh
	10-Sep-2025	/System_B_without_the_silyl_group BTS2	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1887.16408829; Eh
	10-Sep-2025	/System_B_without_the_silyl_group Be	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1887.18189014; Eh
	10-Sep-2025	/System_B_without_the_silyl_group Bc	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D) LANL2DZ GENECP	-1986.42752245; Eh
	10-Sep-2025	/System_B_without_the_silyl_group Ba	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-872.754233927; Eh
	10-Sep-2025	/System_S_with_the_silyl_group_ Si	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-693.476348853; Eh

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