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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-BF3/water CONF53_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-781.72401757; -781.72397439; -781.72396891; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/water CONF58_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-781.72928260; -781.72940589; -781.72939291; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF110	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-784.0540159; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF112	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-784.0652651; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF113	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-784.0558916; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF114	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-784.0543671; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF11	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-784.0574612; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF110_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	-782.16121546; -782.16119629; -782.16123725; -782.16118729; -782.16119810; -782.16121728; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF112_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point	DFT	cpcm	-782.16628408; -782.16631320; -782.16633495; -782.16634893; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF113_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-782.16234068; -782.16229999; -782.16230959; Eh; Eh; Eh

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