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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/water CONF20_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	-457.71742141; -457.71754434; -457.71770997; -457.71780206; -457.71785670; -457.71783264; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF19_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-457.71783942; -457.71792884; -457.71790643; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF32_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; Single point	DFT	cpcm	-457.71801859; -457.71809171; -457.71804558; -457.71802457; -457.71793504; -457.71796880; -457.71805030; -457.71813326; -457.71818935; -457.71810892; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/acidity/gas CONF1	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.3197901; Eh
	18-Jun-2026	/6H2O/6Agua-solo/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)	-458.8942875; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF32	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8942845; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF33	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8939363; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF34	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8944497; Eh
	18-Jun-2026	/6H2O/6Agua-solo/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	-457.71829766; -457.71822855; -457.71819083; -457.71813554; -457.71814551; -457.71813664; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF33_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point	DFT	cpcm	-457.71665645; -457.71663100; -457.71658099; -457.71655610; Eh; Eh; Eh; Eh

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