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

Search

previous
1
...
2657
2658
2659
2660
2661
2662
2663
...
10018
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Oct-2025	/Co/100/adsorption/CHCH2 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-509.17629825; eV
	13-Oct-2025	/Co/100/adsorption/CH2CO opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-512.94318043; eV
	6-Sep-2024	/BP86/V V03O09-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	14-Jun-2024	/Au25_clusters/Au25-charged Au25_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	20-Mar-2024	I_W_W_W	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-712.5871; Eh
	17-Feb-2023	/M_P_din6_as_c3_216/Ir_P_din6_as_c3_216 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.12112171; eV
	17-Feb-2023	/M_P_din6_as_c3_236/Fe_P_din6_as_c3_236 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.03388889; eV
	17-Feb-2023	/M_P_din6_as_c3_236/Os_P_din6_as_c3_236 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-617.52756728; eV
	17-Feb-2023	/M_P_din6_as_c3_236/Cd_P_din6_as_c3_236 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-608.14889045; eV
	17-Feb-2023	/M_P_din6_as_c3_235/Co_P_din6_as_c3_235 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-615.92248747; eV

Results 26591-26600 of 100175 (Search time: 0.017 seconds).