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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/gas CONF24_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	-	-457.67786504; -457.67783816; -457.67783731; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas 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)	-458.8617073; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas 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)	-458.8617072; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas 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)	-458.8614144; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF36	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8621504; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF30	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8617078; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF31_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	-	-457.67790681; -457.67789615; -457.67789430; -457.67790680; -457.67790200; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF32_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point	DFT	-	-457.67802326; -457.67797200; -457.67795974; -457.67794528; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF34_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point	DFT	-	-457.67757991; -457.67756913; -457.67757166; -457.67757271; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF30_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point	DFT	-	-457.67804271; -457.67802598; -457.67802892; -457.67803107; Eh; Eh; Eh; Eh

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