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

Search

previous
1
...
4714
4715
4716
4717
4718
4719
4720
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom44_w3_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-3602.3542848; Eh
	26-Aug-2024	geom44_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7835302; Eh
	25-Jun-2024	/Intermediates/Ru/0001 CH3O_1	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ru/0001 CHO_1	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	6-Sep-2024	/BP86/W W10O32-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	7-Mar-2024	SP_B2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1331.9087973; Eh
	7-Mar-2024	SP_B3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1331.8958294; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c2_01/Ni_Fe_N_din6_s_c2_01 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.63772009; eV
	16-Jul-2024	/M_Fe_N_din6_s_c2_01/Ir_Fe_N_din6_s_c2_01 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.13686851; eV
	7-Mar-2023	/100/nd/sac_ads/mos2 adsorbates-on_mn-o2-rotated	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-873.29080503; eV

Results 47161-47170 of 104079 (Search time: 0.029 seconds).