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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/gas CONF102_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	-	-781.68829213; -781.68838143; -781.68846525; -781.68850912; -781.68854341; -781.68858121; -781.68854958; -781.68854639; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/acidity/gas CONF6_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	-	-781.17777360; -781.17780367; -781.17776074; -781.17779552; -781.17789062; -781.17792422; -781.17791812; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF1_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point; Single point	DFT	-	-781.69880713; -781.69882116; -781.69885802; -781.69888958; -781.69893101; -781.69891853; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/acidity/gas CONF9_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	-	-781.17897895; -781.17908981; -781.17907277; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/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)	-783.5917504; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/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)	-783.592973; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF22	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-783.5922473; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas 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)	-783.592686; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/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)	-783.5961696; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF22_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	-	-781.68869039; -781.68870673; -781.68866926; -781.68867883; -781.68868785; Eh; Eh; Eh; Eh; Eh

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