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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 CONF97_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	DFT	-	-781.68661292; -781.68667690; -781.68672346; -781.68669391; -781.68659145; -781.68658984; -781.68662284; -781.68666922; -781.68666817; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF95_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	-	-781.68704892; -781.68708983; -781.68718756; -781.68727668; -781.68736826; -781.68738299; -781.68742680; -781.68741898; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF9_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	-	-781.69118097; -781.69119308; -781.69118334; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF17_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	-457.71622074; -457.71761760; -457.71796309; -457.71808939; -457.71807661; -457.71804711; -457.71803877; -457.71802018; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water 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)	-458.8940119; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF18	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8940596; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF17	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.894057; Eh
	18-Jun-2026	/6H2O/6Agua-solo/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)	-458.8944158; Eh
	18-Jun-2026	/6H2O/6Agua-solo/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)	-458.894457; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF18_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point; Single point	DFT	cpcm	-457.71795423; -457.71795591; -457.71794496; -457.71798454; -457.71802333; -457.71803410; Eh; Eh; Eh; Eh; Eh; Eh

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