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/water CONF39	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8932154; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF36	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8943115; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water 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)	-458.8940007; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF39_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point; Single point	DFT	cpcm	-457.71154102; -457.71167056; -457.71176747; -457.71189362; -457.71189771; -457.71188142; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF34_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-457.71808245; -457.71812320; -457.71806492; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF35_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-457.71770801; -457.71774743; -457.71776518; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF4_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	cpcm	-457.71407790; -457.71410205; -457.71411618; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF57_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	cpcm	-457.70947505; -457.70978397; -457.70989165; -457.70996562; -457.71003881; -457.71005718; -457.71008331; -457.71009542; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF60_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	cpcm	-457.71267514; -457.71274575; -457.71272332; -457.71263741; -457.71262751; -457.71260760; -457.71265148; -457.71262839; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/water CONF58_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	cpcm	-457.70940620; -457.71010192; -457.71052678; -457.71062868; -457.71074589; -457.71082932; -457.71080292; Eh; Eh; Eh; Eh; Eh; Eh; Eh

Results 401541-401550 of 402241 (Search time: 0.273 seconds).