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

Search

previous
1
...
4778
4779
4780
4781
4782
4783
4784
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jul-2023	/M_N_SACs/M_tr_C4N3/Fe_tr_C4N3 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-637.59362145; eV
	7-Mar-2023	/100/nd/pris/adsorbates on_ce-nh3	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-871.17075124; eV
	7-Mar-2023	/100/nd/pris/adsorbates on_ce-no	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-863.74225655; eV
	26-Aug-2024	geom44_nox_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-782.0886234; Eh
	26-Aug-2024	geom43_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0277453; Eh
	30-May-2023	TSint1a-2a	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	SDD 6-31G GENECP*	-7549.59059884; Eh
	16-Jan-2026	/FG_dataset/amidines/cd/0001 cd-4aZk-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-126.12548653; eV
	16-Jan-2026	/FG_dataset/amides/cd/0001 cd-37X4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-104.93772062; eV
	14-Jun-2024	/Au25_clusters/Au25_react Au24Cus_SR-SH_CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Single point	DFT	-	-518.35670730; eV
	14-Jun-2024	/Au25_clusters/Au25_react Au24Cus_SR-S-CO2_H	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-

Results 47801-47810 of 104079 (Search time: 0.033 seconds).