ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
18
19
20
21
22
23
24
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Dec-2023	/GeomOpt_OLYP_SMDbenzene_def2TZVPP 9	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP	DEF2SVPP DEF2TZVPP	-2294.600776; Eh
	6-Oct-2023	/GeomOpt_OLYP_SP_B3LYP Ru8_22_CH2O_PR2	Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP; RB3LYP	LANL2MB LANL2DZ LANL2DZ/AUTO GENECP	-1753.7336404; Eh
	6-Oct-2023	/GeomOpt_OLYP_SP_B3LYP Ru8_9_CH2O_PR2	Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP; RB3LYP	LANL2MB LANL2DZ LANL2DZ/AUTO GENECP	-1517.822554; Eh
	6-Oct-2023	/GeomOpt_PBEPBE_GD3MBJ Ru19_9	Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-2449.4612798; Eh
	6-Oct-2023	/GeomOpt_PBEPBE_GD3MBJ Ru9_9	Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; RPBEPBE	GENECP GEN	-2370.9975069; Eh
	11-Dec-2023	/GeomOpt_OLYP_SMDbenzene_def2TZVPP A37	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP	DEF2SVPP DEF2TZVPP	-2141.4364656; Eh
	11-Dec-2023	/GeomOpt_OLYP_SMDbenzene As2	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP	LANL2MB LANL2DZ	-289.0306113; Eh
	6-Oct-2023	/GeomOpt_OLYP_SP_B3LYP Ru8_23_CH2O_PR2	Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP; RB3LYP	LANL2MB LANL2DZ LANL2DZ/AUTO GENECP	-1895.0270653; Eh
	6-Oct-2023	/GeomOpt_OLYP_SP_B3LYP Ru8_7_PMe3_PR2	Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP; RB3LYP	LANL2MB LANL2DZ LANL2DZ/AUTO GENECP	-1913.5634208; Eh
	6-Oct-2023	/GeomOpt_OLYP_SP_B3LYP water_PR2	Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP; RB3LYP	LANL2MB LANL2DZ LANL2DZ/AUTO GENECP	-76.452858; Eh

Results 201-210 of 238 (Search time: 0.001 seconds).