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

Search

previous
1
...
7650
7651
7652
7653
7654
7655
7656
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom2_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4140566; Eh
	26-Aug-2024	geom109_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0231351; Eh
	26-Aug-2024	geom2_ee	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6614.7087857; Eh
	16-Jan-2026	/FG_dataset/amidines/rh/111 rh-4aZ7-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-424.54788957; eV
	16-Jan-2026	/FG_dataset/group3S/pd/111 pd-36S2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-296.90008313; eV
	26-Aug-2024	geom109_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0212334; Eh
	26-Aug-2024	geom170_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5253281; Eh
	6-Sep-2024	/PBE/Nb Nb08O25-3H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-11.81124642; Eh
	25-Apr-2024	/Ag/110/no_cation/COOH opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-209.94225147; eV
	23-Oct-2025	re-bpy-3co-h2o2-2e_M1	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ CC-PVDZ GEN	-1066.44806436; Eh

Results 76521-76530 of 104126 (Search time: 0.046 seconds).