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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 CONF43_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	-457.71194876; -457.71205719; -457.71212820; -457.71222658; -457.71226386; -457.71235286; -457.71240310; -457.71254551; -457.71255058; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF44	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8944515; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF45	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8932153; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF49	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8906707; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF43	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.893245; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF40	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.893217; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF40_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	-457.71153812; -457.71163938; -457.71173035; -457.71181981; -457.71184720; -457.71182558; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF45_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point	DFT	cpcm	-457.71056420; -457.71053511; -457.71053284; -457.71052834; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF44_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-457.71302707; -457.71305895; -457.71305719; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF61_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	-457.71031429; -457.71045009; -457.71041197; -457.71033436; -457.70989365; -457.71025766; -457.71025886; -457.71030372; -457.71031225; -457.71034060; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh

Results 400791-400800 of 402241 (Search time: 0.251 seconds).