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

Search

previous
1
...
7192
7193
7194
7195
7196
7197
7198
...
10441
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom16_w7_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-535.2934994; Eh
	6-Sep-2024	/PBE/Nb Nb06O19-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-8.99111772; Eh
	6-Sep-2024	/PBE/Nb Nb06O19-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-8.95366299; Eh
	26-Aug-2024	geom16_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-458.5889728; Eh
	18-Jun-2024	/Transition_states/Rh/111 2411-2312	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	23-Jul-2025	/TiO2(110)/Imines/N-methylmethanimine/top_Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1125.51446124; eV
	26-Aug-2024	geom16_partial_diimine_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-2646.1766247; Eh
	26-Aug-2024	geom16_partialdiimine_w3_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-2569.73823; Eh
	26-Aug-2024	geom108_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.340043; Eh
	26-Aug-2024	geom29_nox3_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1429.0757743; Eh

Results 71941-71950 of 104408 (Search time: 0.043 seconds).