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

Search

previous
1
...
7423
7424
7425
7426
7427
7428
7429
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-May-2024	/Ag/111/N_CH3_4_H2O_3/slab sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-321.40821214; eV
	23-Jul-2025	/TiO2(110)/Imines/Propan-2-imine/top_M5c config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1144.12275101; eV
	26-Aug-2024	geom28_partial_diimine_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-2646.1741047; Eh
	26-Aug-2024	geom16_LLT_nox2_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1029.1354611; Eh
	26-Aug-2024	geom16_ee_LLT_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6616.2346894; Eh
	26-Aug-2024	geom58_nox2_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1258.4561267; Eh
	26-Aug-2024	geom105_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0208904; Eh
	6-Sep-2024	/PBE/V V09O27-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-11.95931517; Eh
	18-Jun-2024	/Transition_states/Rh/111 2511-2501+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	1-May-2024	/Ag/111/N_CH3_4_H2O_3/CO sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-335.96904362; eV

Results 74251-74260 of 104126 (Search time: 0.043 seconds).