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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 CONF7	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-783.6298075; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/gas CONF76	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-1013.046576; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/water CONF7_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	cpcm	-781.73222104; -781.73235911; -781.73243501; -781.73248652; -781.73246422; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/gas CONF72_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	-	-1010.55006167; -1010.55009251; -1010.55004194; -1010.55007355; -1010.55017085; -1010.55016908; -1010.55017575; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/gas 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)	-1013.0449952; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/gas CONF80	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-1013.0429503; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/gas CONF83	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-1013.0485389; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/gas CONF8	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-1013.047225; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/gas CONF8_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	-	-1010.56083905; -1010.56082235; -1010.56070113; -1010.56071406; -1010.56075073; -1010.56078026; -1010.56082774; -1010.56086044; -1010.56089219; -1010.56089568; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/gas CONF76_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	-	-1010.55437286; -1010.55440380; -1010.55447034; -1010.55458959; -1010.55465645; -1010.55471788; -1010.55470116; Eh; Eh; Eh; Eh; Eh; Eh; Eh

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