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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 CONF19	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8618458; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF20	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8613318; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF2	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8637064; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF21	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8614495; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF18_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	DFT	-	-457.67994800; -457.67994611; -457.67995265; -457.67998899; -457.68009558; -457.68018244; -457.68020017; -457.68019853; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF2_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	DFT	-	-457.68089073; -457.68084271; -457.68082262; -457.68081764; -457.68080646; -457.68078958; -457.68078506; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF19_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	-	-457.67826053; -457.67823338; -457.67821511; -457.67822076; -457.67823303; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF21_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	-	-457.67756978; -457.67754646; -457.67748968; -457.67746971; -457.67746332; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF20_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	-	-457.67742489; -457.67744015; -457.67744161; Eh; Eh; Eh
	18-Jun-2026	/4H2O/4H2O-BF3/water CONF12_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	-629.14539620; -629.14611670; -629.14607722; -629.14589298; -629.14532411; -629.14228812; -629.14464190; -629.14450436; -629.14464079; -629.14464357; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh

Results 401681-401690 of 401714 (Search time: 0.254 seconds).