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	/6H2O/6Agua-solo/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)	-458.8618152; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF28	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.861644; Eh
	18-Jun-2026	/6H2O/6Agua-solo/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)	-458.861707; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas 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)	-458.8635753; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF3_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	-	-457.68051717; -457.68046776; -457.68050469; -457.68049483; -457.68048826; -457.68050008; -457.68049379; -457.68049012; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF26_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	-	-457.67853191; -457.67850327; -457.67845326; -457.67844370; -457.67843761; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF27_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	-	-457.67832888; -457.67829079; -457.67827547; -457.67826108; -457.67826054; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF29_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	-	-457.67792136; -457.67793947; -457.67795490; -457.67795937; -457.67797089; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF28_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	-	-457.67801665; -457.67799473; -457.67799556; Eh; Eh; Eh
	18-Jun-2026	/4H2O/4H2O-BF3/water CONF8_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	-629.14823255; -629.14823264; -629.14801945; -629.14777106; -629.14743411; -629.14700619; -629.14692540; -629.14669751; -629.14672649; -629.14674396; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh

Results 400881-400890 of 402241 (Search time: 0.236 seconds).