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

Search

previous
1
...
7367
7368
7369
7370
7371
7372
7373
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Jul-2025	/termination/A1_term/MH/ZPE ZPE	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only	Single point	DFT	-	-940.44734548; eV
	2-Jul-2025	/termination/A_term/H2/SCF SCF	Benzidi, Hind	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex	Single point	DFT	-	-6.26179348; eV
	26-Aug-2024	geom106_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0168651; Eh
	26-Aug-2024	geom16_nox2_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1487.7818577; Eh
	26-Aug-2024	geom106_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8459643; Eh
	26-Aug-2024	geom58_nox_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-629.1985032; Eh
	26-Aug-2024	geom28_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-3678.8029234; Eh
	6-Sep-2024	/PBE/V V10O28-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.19122648; Eh
	18-Jun-2024	/Transition_states/Co/0001 2215-2101+0111	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	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

Results 73691-73700 of 104128 (Search time: 0.043 seconds).