ioChem-BD Browse - Barcelona Supercomputing Center: Browsing Browse

Browsing by Subject Olefin metathesis

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 1 to 20 of 276 next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Oct-2021	/GeomOpt_PBEPBE 2-Isopropoxy-5-nitrostyrene	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GEN	-706.5283714; Eh
15-Oct-2021	/GeomOpt_PBEPBE ethylene	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GEN	-78.4683525; Eh
15-Oct-2021	/GeomOpt_PBEPBE M1	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GEN	-924.2147475; Eh
15-Oct-2021	/GeomOpt_PBEPBE M10	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-2001.4234198; Eh
15-Oct-2021	/GeomOpt_PBEPBE M11	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-1809.9207512; Eh
15-Oct-2021	/GeomOpt_PBEPBE M12	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-2056.7299749; Eh
15-Oct-2021	/GeomOpt_PBEPBE M13	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-2079.9107076; Eh
15-Oct-2021	/GeomOpt_PBEPBE M14	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-1888.4045138; Eh
15-Oct-2021	/GeomOpt_PBEPBE M15	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-2056.7582285; Eh
15-Oct-2021	/GeomOpt_PBEPBE M16	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-2079.93731; Eh
15-Oct-2021	/GeomOpt_PBEPBE M17	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-2079.9436353; Eh
15-Oct-2021	/GeomOpt_PBEPBE M18	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-1888.4289585; Eh
15-Oct-2021	/GeomOpt_PBEPBE M19	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-1888.4294636; Eh
15-Oct-2021	/GeomOpt_PBEPBE M2	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GEN	-947.388422; Eh
15-Oct-2021	/GeomOpt_PBEPBE M20	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-2056.7856514; Eh
15-Oct-2021	/GeomOpt_PBEPBE M21	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-2079.9697384; Eh
15-Oct-2021	/GeomOpt_PBEPBE M22	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-1888.4632457; Eh
15-Oct-2021	/GeomOpt_PBEPBE M23	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-2079.933247; Eh
15-Oct-2021	/GeomOpt_PBEPBE M24	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-2079.9334553; Eh
15-Oct-2021	/GeomOpt_PBEPBE M25	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-1888.4302385; Eh

Showing results 1 to 20 of 276 next >