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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 CONF22_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	cpcm	-457.22128142; -457.22127054; -457.22133631; -457.22138126; -457.22137939; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/acidity/water CONF19_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-457.22115582; -457.22119174; -457.22120335; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/acidity/water CONF21_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-457.22128799; -457.22133852; -457.22135023; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/acidity/water CONF18_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-457.22113443; -457.22117228; -457.22117636; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/acidity/water CONF20_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-457.22121707; -457.22126948; -457.22127218; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/acidity/water CONF25	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.4180321; Eh
	18-Jun-2026	/6H2O/6Agua-solo/acidity/water CONF26	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.4180213; Eh
	18-Jun-2026	/6H2O/6Agua-solo/acidity/water CONF23	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.4159883; Eh
	18-Jun-2026	/6H2O/6Agua-solo/acidity/water CONF24	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.4180054; Eh
	18-Jun-2026	/6H2O/6Agua-solo/acidity/water CONF27	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.4180282; Eh

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