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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 CONF41_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	-	-781.68448656; -781.68446237; -781.68445678; -781.68447403; -781.68443967; -781.68443727; -781.68443386; -781.68444602; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF42_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	-	-781.68824523; -781.68835604; -781.68853281; -781.68855195; -781.68857096; -781.68859655; -781.68859088; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF40_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	-	-781.68855108; -781.68857755; -781.68857036; -781.68853867; -781.68854083; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF4_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point	DFT	-	-781.68950673; -781.68954756; -781.68962759; -781.68962532; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF59	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-783.5924013; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF63	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-783.5927543; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF60	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-783.592401; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF65	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-783.5921168; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF63_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	-	-781.68676587; -781.68679829; -781.68686401; -781.68692498; -781.68702580; -781.68718061; -781.68716784; -781.68715078; -781.68715146; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF60_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point	DFT	-	-781.68958972; -781.68959664; -781.68959264; -781.68958995; Eh; Eh; Eh; Eh

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