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
20-May-2025	TStm_m062x_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	GENECP	-3736.5540026; Eh
20-May-2025	TStm_m06hf_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06HF	GENECP	-3736.6193451; Eh
20-May-2025	TStm_m06_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	GENECP	-3736.5633598; Eh
20-May-2025	2_wb97xd_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	CC-PVTZ GENECP	-765.2924167; Eh
20-May-2025	3_m062x_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	CC-PVTZ GENECP	-565.5859105; Eh
20-May-2025	3_b3lyp_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-565.9114694; Eh
20-May-2025	3_bp86_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	CC-PVTZ GENECP	-565.9383002; Eh
20-May-2025	3_bmk_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	CC-PVTZ GENECP	-564.7383553; Eh
20-May-2025	2_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-765.1546829; Eh

Results 12261-12270 of 12842 (Search time: 0.01 seconds).