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
20-May-2025	2_bmk_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	CC-PVTZ GENECP	-763.7669221; Eh
20-May-2025	2_bp86_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	CC-PVTZ GENECP	-765.5276609; 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
16-Jul-2025	spx_1-Cu3Cl6-i_20250715194255	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-8305.66349911070029; Eh
16-Jul-2025	spx_1-Cu2Cl4-i_20250715194243	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5744.41024533478685; Eh
20-May-2025	2_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-765.1546829; Eh
16-Jul-2025	spx_I-0_20250715230640	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5205.80143838836193; Eh
16-Jul-2025	spx_I-1a_20250715230646	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5205.77856577499915; Eh
16-Jul-2025	of_TS-0_5_20250715230634	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	-	-5205.96762270834188; Eh

Results 591-600 of 12354 (Search time: 0.004 seconds).