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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2026	/4H2O/4H2O-BF3/water CONF12_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	-629.14539620; -629.14611670; -629.14607722; -629.14589298; -629.14532411; -629.14228812; -629.14464190; -629.14450436; -629.14464079; -629.14464357; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/4H2O/4H2O-BF3/water CONF12	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-630.6546912; Eh
	18-Jun-2026	/4H2O/4H2O-BF3/gas CONF12	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-630.6232523; Eh
	18-Jun-2026	/4H2O/4H2O-BF3/water CONF3	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-630.6576179; Eh
	18-Jun-2026	/4H2O/4H2O-BF3/gas CONF1	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-630.6258299; Eh
	18-Jun-2026	/4H2O/4H2O-BF3/gas CONF2	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-630.6250645; Eh
	18-Jun-2026	/4H2O/4H2O-BF3/gas CONF12_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	-	-629.11131823; -629.11130776; -629.11132929; -629.11130691; -629.11132186; -629.11131440; -629.11132277; -629.11131734; -629.11131975; -629.11132179; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/4H2O/4H2O-BF3/water CONF3_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	cpcm	-629.14693727; -629.14712190; -629.14718847; -629.14724377; -629.14724627; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/4H2O/4H2O-BF3/gas CONF1_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	-	-629.11503688; -629.11505255; -629.11504332; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF49	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8595597; Eh

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