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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/basicity/water CONF108_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point	DFT	cpcm	-782.16079903; -782.16074664; -782.16082411; -782.16081930; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF109_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-782.16204347; -782.16201389; -782.16205151; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF121	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-784.0544516; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF127	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-784.0517345; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/water CONF87	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-783.6273892; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/water CONF86	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-783.6273654; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/water CONF94	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-783.6276243; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/water CONF86_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	-781.72609874; -781.72617672; -781.72623667; -781.72629837; -781.72636754; -781.72634579; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/water CONF87_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	-781.72327285; -781.72329651; -781.72338093; -781.72357059; -781.72359397; -781.72358528; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF121_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point	DFT	cpcm	-782.15929388; -782.15927660; -782.15932448; -782.15931217; Eh; Eh; Eh; Eh

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