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

Search

previous
1
...
7591
7592
7593
7594
7595
7596
7597
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Rh/111 2112-2011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/amidines/rh/111 rh-4aZ9-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-424.86644997; eV
	16-Jan-2026	/FG_dataset/amidines/rh/111 rh-4aZ8-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-424.70232266; eV
	16-Jan-2026	/FG_dataset/group3S/pd/111 pd-38S2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-303.60563327; eV
	16-Jan-2026	/FG_dataset/group3S/pd/111 pd-38S1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-303.51090652; eV
	23-Oct-2025	re-bpy-3co-1vac-2e_M7	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ CC-PVDZ GEN	-914.611924783; Eh
	19-Mar-2026	/V V06O19-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-8.34866960; Eh
	19-Mar-2026	/V V03O09-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.98977340; Eh
	19-Mar-2026	/Mo Mo03O10-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	26-Aug-2024	geom5_nox2_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1105.5837565; Eh

Results 75931-75940 of 104126 (Search time: 0.048 seconds).