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

Search

previous
1
...
3224
3225
3226
3227
3228
3229
3230
...
10452
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Nov-2022	/S_din6_s_c3_012 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-582.77292940; eV
	23-Nov-2022	/S_din6_s_c3_024 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-583.68132374; eV
	16-Feb-2023	/M_S_din6_as_c3_236/Fe_S_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	-	-610.74415277; eV
	23-Nov-2022	/S_din6_s_c2_02 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-579.83083200; eV
	23-Nov-2022	/S_din6_s_c4_0124 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-586.56728009; eV
	23-Nov-2022	/S_din6_s_c2_02 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-580.19094836; eV
	23-Nov-2022	/S_din6_s_c1 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-576.72154672; eV
	18-Jun-2024	/Transition_states/Os/0001 2224-2121	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	23-Nov-2022	/S_din6_s_c2_12 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-579.83473466; eV
	23-Nov-2022	/S_din6_s_c3_013 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-583.45362350; eV

Results 32261-32270 of 104512 (Search time: 0.018 seconds).