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

Search

previous
1
...
6339
6340
6341
6342
6343
6344
6345
...
10448
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Aug-2021	/redCO2 Cu(111)-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-197.30491366; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/S31 S31	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1609.87479717; Eh
	27-Jun-2023	Z-F1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1819.00895692; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/III_CF3_Cpstar III_CF3_Cpstar_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1541.0977001; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-surf-m-ZnZrOx-1vac m4-m-ZnZrOx-vac-s-9	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-432.42595452; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/S31 S31_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1610.19769; Eh
	1-Mar-2022	Pt-2O-2Ce3-31_34	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-857.20524766; eV
	12-Aug-2021	/redCO2 Cu(100)-SnO4-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-252.51517311; eV
	12-Aug-2021	/redCO2 Cu6Sn5(102)-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-335.68242727; eV
	11-Feb-2022	/Pathway_c4c5_cat TS6	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-4796.27230017; Eh

Results 63411-63420 of 104471 (Search time: 0.038 seconds).