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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2026	/6H2O/6Agua-solo/acidity/water CONF31	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.4162986; Eh
	18-Jun-2026	/6H2O/6Agua-solo/acidity/water CONF3	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.4183134; Eh
	18-Jun-2026	/6H2O/6Agua-solo/acidity/water CONF30_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point; Single point	DFT	cpcm	-457.22413001; -457.22409410; -457.22414500; -457.22413670; -457.22414646; -457.22415432; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/acidity/water CONF3_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point; Single point	DFT	cpcm	-457.22929965; -457.22937587; -457.22930313; -457.22924888; -457.22919816; -457.22921477; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/acidity/water CONF27_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	cpcm	-457.22902867; -457.22904629; -457.22904379; -457.22904468; -457.22902815; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/acidity/water CONF31_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-457.22143746; -457.22148481; -457.22147224; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/acidity/water CONF28_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-457.22129362; -457.22134912; -457.22133582; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/acidity/water CONF34_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point; Single point; Single point; Single point; Single point	DFT	cpcm	-457.21820631; -457.21853579; -457.21873573; -457.21891577; -457.21939304; -457.21954129; -457.21988159; -457.21968720; -457.21972004; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/acidity/water CONF35	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.4165502; Eh
	18-Jun-2026	/6H2O/6Agua-solo/acidity/water CONF37	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.4179824; Eh

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