ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
13
14
15
16
17
18
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Oct-2023	/GeomOpt_OLYP_SP_B3LYP Ru8_8_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	-2193.5548684; Eh
	6-Oct-2023	/GeomOpt_OLYP_SP_B3LYP Ru9_21_PR2	Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RHF; ROLYP; RB3LYP	LANL2MB LANL2DZ LANL2DZ/AUTO GENECP	-1780.5132781; Eh
	6-Oct-2023	/GeomOpt_OLYP_SP_B3LYP Ru9_22_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	-1717.830246; Eh
	6-Oct-2023	/GeomOpt_OLYP_SP_B3LYP ethylene_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	-78.6062639; Eh
	6-Oct-2023	/GeomOpt_PBEPBE_GD3MBJ ethylene	Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; RPBEPBE	GEN	-78.4719462; Eh
	11-Dec-2023	/GeomOpt_OLYP_SMDbenzene_def2TZVPP H3	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP	DEF2SVPP DEF2TZVPP	-1281.1339222; Eh
	6-Oct-2023	/GeomOpt_OLYP_SP_B3LYP Ru8_19_CH2O_PR2	Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RHF; ROLYP; RB3LYP	LANL2MB LANL2DZ LANL2DZ/AUTO GENECP	-1596.4459065; Eh
	6-Oct-2023	/GeomOpt_OLYP_SP_B3LYP Ru8_23_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	-1906.8037422; Eh
	6-Oct-2023	/GeomOpt_OLYP_SP_B3LYP Ru8_10_H2O_PR2	Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RHF; ROLYP; RB3LYP	LANL2MB LANL2DZ LANL2DZ/AUTO GENECP	-1747.7152631; Eh
	11-Dec-2023	/GeomOpt_OLYP_def2TZVPP H3	Foscato, Marco	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RHF; ROLYP	DEF2SVPP DEF2TZVPP	-1281.1095088; Eh

Results 151-160 of 174 (Search time: 0.002 seconds).