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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2026	/9H2O/9Agua-BF3/gas CONF83_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	-	-1010.56321023; -1010.56319537; -1010.56318639; -1010.56320107; -1010.56318835; -1010.56318838; -1010.56319060; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/gas CONF86_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	-	-1010.55846159; -1010.55845668; -1010.55848150; -1010.55849401; -1010.55849762; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/gas CONF80_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	-	-1010.55528307; -1010.55528255; -1010.55528752; -1010.55528915; -1010.55528156; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF107_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	cpcm	-782.16247914; -782.16246012; -782.16240386; -782.16233176; -782.16236292; -782.16234569; -782.16229037; -782.16228107; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF106_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	cpcm	-782.16043909; -782.16053774; -782.16054943; -782.16055684; -782.16056904; -782.16058651; -782.16058770; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF107	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-784.0555654; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF106	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-784.0543649; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF108	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-784.0532147; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF109	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-784.0558404; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF104_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	cpcm	-782.16239822; -782.16240531; -782.16249317; -782.16254798; -782.16255744; Eh; Eh; Eh; Eh; Eh

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