ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jul-2025	of_1-Cu2Cl4-i_20250715193856	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5744.55321914958131; Eh
16-Jul-2025	of_1-CuCl3_20250713153035	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-3643.48910567328267; Eh
16-Jul-2025	of_1-CuCl2_20250713153028	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-3183.11682727815150; Eh
16-Jul-2025	of_1-CuCl_20250713153023	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-2722.76342314165322; Eh
16-Jul-2025	of_1-Cu_20250713153015	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-2262.38997756913204; Eh
16-Jul-2025	spx_1-Cu4Cl8_20250715194306	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-10866.86679622029442; Eh
16-Jul-2025	spx_1-CuCl2_20250715194318	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-3183.16189485417544; Eh
20-May-2025	4_b3lyp_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-580.257552; Eh
20-May-2025	4_m062x_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	CC-PVTZ GENECP	-579.9771364; Eh
20-May-2025	4_bp86_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	CC-PVTZ GENECP	-580.233167; Eh

Results 12131-12140 of 12948 (Search time: 0.01 seconds).