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

Search

previous
1
...
2760
2761
2762
2763
2764
2765
2766
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Jun-2024	/Ni/111/adsorption/slab opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-250.91962537; eV
	23-Jul-2025	/TiO2(110)/Amidines/Acetimidamide/bridge_Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1140.31000854; eV
	14-Jun-2024	/Au144_clusters/Au144 Au144_SR-SR_COOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	14-Jun-2024	/Au144_clusters/Au144 Au144_SR-SR_H	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	26-Aug-2024	geom39_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6465526; Eh
	25-Jun-2024	/Intermediates/Ag/110 C4H10_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-257.78093631; eV
	25-Jun-2024	/Intermediates/Ir/111 C2H_3	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ni/111 CH2O	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/group2/gas 4811	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-72.68432545; eV
	19-Mar-2026	/SiTaW Si01Ta03W08O39-0H-iso-241922	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-17.37553059; Eh

Results 27621-27630 of 103542 (Search time: 0.015 seconds).