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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 CONF25_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	-	-781.68931428; -781.68933184; -781.68937024; -781.68942586; -781.68948407; -781.68949907; -781.68950480; -781.68950245; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF23_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	-	-781.68883030; -781.68881819; -781.68879639; -781.68878999; -781.68878093; -781.68881780; -781.68884996; -781.68884091; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF28_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	-	-781.68931334; -781.68932646; -781.68936879; -781.68941861; -781.68941771; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF24_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point	DFT	-	-781.69008575; -781.69007321; -781.69006083; -781.69005773; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF3_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point	DFT	-	-781.69137308; -781.69135602; -781.69132705; -781.69132104; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF41	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-783.5893369; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF42	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-783.5923601; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF43	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-783.5923586; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF40	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-783.5918409; Eh
	18-Jun-2026	/6H2O/6Agua-BF3/gas CONF4	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-783.5933109; Eh

Results 400741-400750 of 402284 (Search time: 0.236 seconds).