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

Search

previous
1
...
2947
2948
2949
2950
2951
2952
2953
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom12_w3_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-3602.3613085; Eh
	25-Jun-2024	/Intermediates/Cu/110 C4H10O_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-331.62611318; eV
	25-Jun-2024	/Intermediates/Rh/110 C6H6_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-569.97532683; eV
	25-Jun-2024	/Intermediates/Pt/110 C6H6S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-496.97824993; eV
	11-Feb-2025	/Mo2O2S2_complexes Mo2O2S2-L1-1e	Buils, Jordi	AMS; 2021.101; r94406	Geometry optimization	BP86	-	-376.589324; eV
	25-Jun-2024	/Intermediates/Ru/10m11 H3N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ru/10m11 HN	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	16-Jul-2024	/M_Fe_N_din6_s_c2_15/Ag_Fe_N_din6_s_c2_15 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-609.95597563; eV
	1-Jul-2023	pristine-4xN6-pristine-4xN6-7.48_20	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1947.69132893; eV
	26-Aug-2024	geom12_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7912996; Eh

Results 29491-29500 of 103542 (Search time: 0.021 seconds).