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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 CONF83_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	cpcm	-781.72639012; -781.72624164; -781.72604934; -781.72590886; -781.72592988; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water 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; Single point; Single point; Single point	DFT	cpcm	-782.16226023; -782.16347566; -782.16398682; -782.16418094; -782.16430246; -782.16442786; -782.16446702; -782.16446654; -782.16440680; -782.16440533; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF20_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	-782.16599924; -782.16598322; -782.16594797; -782.16585495; -782.16576573; -782.16587255; -782.16578138; -782.16574964; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water 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)	-784.0568163; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water 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)	-784.0577654; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF23	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-784.0566501; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF24	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-784.055869; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water 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)	-784.0574048; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF23_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point	DFT	cpcm	-782.16349817; -782.16335796; -782.16306974; -782.16305643; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/basicity/water CONF21_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-782.16427299; -782.16423845; -782.16418972; Eh; Eh; Eh

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