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

Search

previous
1
...
4690
4691
4692
4693
4694
4695
4696
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Jun-2022	/Frequencies Int1	Nikačević, Pavle	vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex	Frequencies	DFT	-	-134.16178529; eV
	25-Jun-2024	/Intermediates/Rh/110 C4H8O3_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	6-Sep-2024	/BP86/W W12O40-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	6-Sep-2024	/BP86/W W12O42-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	25-Jun-2024	/Intermediates/Ir/111 C2H2O_4	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	7-Mar-2024	SP_C3b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1560.3916911; Eh
	7-Mar-2024	SP_C3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1560.4062849; Eh
	7-Mar-2024	SP_C2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1560.4003; Eh
	14-Jun-2024	/Au25_clusters/Au25-charged Au23Ag2s_SH-tc_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_027 disp_027	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60424054; eV

Results 46921-46930 of 104079 (Search time: 0.032 seconds).