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

Search

previous
1
...
7733
7734
7735
7736
7737
7738
7739
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom93_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0263406; Eh
	14-Jun-2024	/Au25_clusters/Au25-charged_react Au24Cuk_SR-SH_CO2_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Single point	DFT	-	-529.05919124; eV
	14-Jun-2024	/Au25_clusters/Au25-charged_react Au24Cuk_SH-SH_CO_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Single point	DFT	-	-505.05534835; eV
	14-Jun-2024	/Au25_clusters/Au25-charged_react Au24Cuk_SR-SH_COOH_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	14-Jun-2024	/Au25_clusters/Au25-charged_react Au24Cuk_SR-SH_H_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	26-Aug-2024	geom93_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8409221; Eh
	26-Aug-2024	geom93_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6482016; Eh
	26-Aug-2024	geom93_nox_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-782.0886687; Eh
	8-Jan-2025	/Heptane-cleavage/RuNi-b RuNi-b-C6	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	14-Jun-2024	/Au25_clusters/Au25-charged Au23Cu2s_SH-t_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-

Results 77351-77360 of 104126 (Search time: 0.045 seconds).