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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 CONF22_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	cpcm	-457.71773576; -457.71778142; -457.71770607; -457.71771259; -457.71772787; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF36_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	-457.71831834; -457.71837182; -457.71832299; -457.71835891; -457.71824953; -457.71809401; -457.71804938; -457.71814881; -457.71808118; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/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)	-458.8938744; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF39	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8932154; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water 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)	-458.8943115; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF4	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8940007; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF39_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	-457.71154102; -457.71167056; -457.71176747; -457.71189362; -457.71189771; -457.71188142; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF34_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-457.71808245; -457.71812320; -457.71806492; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF35_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-457.71770801; -457.71774743; -457.71776518; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF4_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-457.71407790; -457.71410205; -457.71411618; Eh; Eh; Eh

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