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

Search

previous
1
...
4614
4615
4616
4617
4618
4619
4620
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Oct-2025	/Co/100/adsorption/COOH opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-507.21643701; eV
	25-Jun-2024	/Intermediates/Rh/110 C2H5NO2_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-551.24418109; eV
	26-Aug-2024	geom23_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4136752; Eh
	25-Jun-2024	/Intermediates/Ir/110 C4H9NO_7	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-683.80811227; eV
	26-Aug-2024	geom49_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-458.5826584; Eh
	26-Aug-2024	acoow2_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	CC-PVTZ	-382.1433308; Eh
	25-Jun-2024	/Intermediates/Ru/10m10 C_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/amidines/ru/0001 ru-4aZm-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-513.52712083; eV
	31-Jul-2023	/M_S_SACs/M_sq_C4S2_C5S2/Fe_sq_C4S2_C5S2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-609.98734293; eV
	17-Feb-2023	/M_P_din6_s_c4_0134/Zn_P_din6_s_c4_0134 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-592.04414755; eV

Results 46161-46170 of 104079 (Search time: 0.026 seconds).