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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2026	/9H2O/9Agua-BF3/water CONF26_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	-1010.60864939; -1010.60878440; -1010.60903204; -1010.60917165; -1010.60929531; -1010.60936904; -1010.60945781; -1010.60941964; -1010.60943368; -1010.60946300; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/water CONF246_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	cpcm	-1010.60377828; -1010.60373539; -1010.60381378; -1010.60383051; -1010.60383925; -1010.60384936; -1010.60386127; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/water CONF244	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-1013.0858227; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/water CONF252	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-1013.0881467; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/water CONF246	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-1013.087387; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/water CONF26	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-1013.0901737; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/water CONF27	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-1013.0887038; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/water CONF252_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point	DFT	cpcm	-1010.60364190; -1010.60361578; -1010.60363246; -1010.60361973; Eh; Eh; Eh; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/water CONF244_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-1010.60082447; -1010.60086679; -1010.60086858; Eh; Eh; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/water CONF47_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	cpcm	-1010.60159805; -1010.60162272; -1010.60160977; -1010.60157017; -1010.60159230; -1010.60159684; -1010.60158195; Eh; Eh; Eh; Eh; Eh; Eh; Eh

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