ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
...
24
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Mar-2021	/GeomOpt_wB97XD M82	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; RwB97XD	GENECP GEN	-1811.1435334; Eh
	15-Oct-2021	/GeomOpt_PBEPBE styrene	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GEN	-309.2508804; Eh
	15-Oct-2021	/GeomOpt_PBEPBE M4	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-2606.3407086; Eh
	15-Oct-2021	/GeomOpt_PBEPBE M5	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-2628.7250562; 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 M25	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-1888.4302385; 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 M35	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-2079.8597545; Eh
	15-Oct-2021	/GeomOpt_PBEPBE M45	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-1888.4205365; Eh
	15-Oct-2021	/GeomOpt_PBEPBE M55	Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R.	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-1888.4214937; Eh

Results 11-20 of 238 (Search time: 0.001 seconds).