ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2026	/9H2O/9Agua-BF3/gas CONF162	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-1013.0411058; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/gas 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)	-1013.0422784; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/gas CONF15	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-1013.0457174; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/gas CONF15_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	-	-1010.55895552; -1010.55917022; -1010.55965325; -1010.55988046; -1010.56023200; -1010.56026915; -1010.56018981; -1010.56014522; -1010.56014230; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/gas CONF162_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point; Single point	DFT	-	-1010.55046963; -1010.55045703; -1010.55040754; -1010.55041415; -1010.55044111; -1010.55046156; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/gas CONF149_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	-	-1010.55829442; -1010.55833743; -1010.55833580; Eh; Eh; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/gas CONF17_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	-	-1010.55602917; -1010.55602539; -1010.55603798; Eh; Eh; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/gas CONF27	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-1013.0458568; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/gas 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)	-1013.0458211; Eh
	18-Jun-2026	/9H2O/9Agua-BF3/gas CONF258	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-1013.0411041; Eh

Results 401011-401020 of 402241 (Search time: 0.214 seconds).