ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
40168
40169
40170
40171
40172
next

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 CONF46	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8598158; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF5	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-458.8620541; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF5_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	-	-457.67837673; -457.67840435; -457.67844820; -457.67848328; -457.67849252; -457.67852133; -457.67852078; -457.67853121; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF41_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	-	-457.67492061; -457.67492268; -457.67489052; -457.67490472; -457.67495338; -457.67497302; -457.67498215; -457.67497262; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF47_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	-	-457.67487547; -457.67486026; -457.67482993; -457.67479075; -457.67484043; -457.67483580; -457.67483179; Eh; Eh; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF49_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	-	-457.67455478; -457.67458055; -457.67458540; Eh; Eh; Eh
	18-Jun-2026	/6H2O/6Agua-solo/gas CONF46_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	-	-457.67481751; -457.67478911; -457.67478785; Eh; Eh; Eh
	18-Jun-2026	/4H2O/4H2O-BF3/gas CONF4_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point; Single point; Single point	DFT	-	-629.11297350; -629.11294430; -629.11296108; -629.11297253; -629.11295375; Eh; Eh; Eh; Eh; Eh
	18-Jun-2026	/4H2O/4H2O-BF3/gas CONF5	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	B3LYP	6-311+G(D,P) 6-311+G(3DF,2P)	-630.6250941; Eh
	18-Jun-2026	/4H2O/4H2O-BF3/gas CONF5_orca	Lamsabhi, Al Mokhtar; Yáñez, Manuel	Orca; 5.0.3; RELEASE	Single point; Single point; Single point	DFT	-	-629.11389415; -629.11389591; -629.11389352; Eh; Eh; Eh

Results 401701-401710 of 401714 (Search time: 0.283 seconds).