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

Search

previous
1
...
2764
2765
2766
2767
2768
2769
2770
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Sep-2023	TS_4e	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311G(D,P)	-1635.63555245; Eh
	25-Jun-2024	/Intermediates/Rh/110 C4H4O_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-549.97934700; eV
	25-Jun-2024	/Intermediates/Ru/10m11 HN_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ir/111 C2H_1	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/amidines/cd/0001 cd-4aZ4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-126.81337687; eV
	16-Jul-2024	/M_Fe_N_din6_s_c2_15/Au_Fe_N_din6_s_c2_15 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-610.55105232; eV
	23-Nov-2021	incommensurateAuCoO11_U=2_CoOsingle	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Single point	DFT	-	4226.66986324; eV
	1-Jul-2023	pristine-4xN6-pristine-4xN6-7.68_23	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1947.69530571; eV
	1-Jul-2023	pristine-4xN6-pristine-4xN6-8.87_31	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1947.61965113; eV
	26-Aug-2024	geom39_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.842932; Eh

Results 27661-27670 of 103542 (Search time: 0.016 seconds).