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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 CONF272_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	-1010.60048057; -1010.60082198; -1010.60092801; -1010.60091934; -1010.60087215; -1010.60083300; -1010.60086610; -1010.60083653; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/water CONF29_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	-1010.60636893; -1010.60657858; -1010.60718550; -1010.60749860; -1010.60853873; -1010.60796529; -1010.60809576; -1010.60808700; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/water CONF272	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-1013.0854909; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/water CONF305	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-1013.0902865; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/water CONF294	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-1013.088605; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/water CONF29	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-1013.0893012; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/water CONF27_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	cpcm	-1010.60598220; -1010.60618459; -1010.60622500; -1010.60625101; -1010.60626754; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/water CONF294_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-1010.60306580; -1010.60299134; -1010.60302854; Eh; Eh; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/water CONF305_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-1010.60891636; -1010.60896688; -1010.60893649; Eh; Eh; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/water CONF73_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	-1010.60820106; -1010.60817718; -1010.60822633; -1010.60819567; -1010.60823060; -1010.60821411; -1010.60823832; -1010.60823183; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh

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