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

Search

previous
1
...
7586
7587
7588
7589
7590
7591
7592
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Rh/111 2302-1201+1101	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/group3S/ni/111 ni-38S2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-313.18384743; eV
	25-Apr-2024	/Ag/cluster_calcs/K/5_H2O 5_8200	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-72.93530817; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_041 disp_041	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60074410; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_148 disp_148	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61276863; eV
	25-Jun-2024	/Intermediates/Au/100 C3H7NO2_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-222.61454340; eV
	18-Jun-2024	/Transition_states/Rh/111 2222-1211+1011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Rh/111 2501-1301+1201	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/amidines/ir/111 ir-4aZ2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-499.62371128; eV
	16-Jan-2026	/FG_dataset/amidines/ir/111 ir-4aZ3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-499.86407076; eV

Results 75881-75890 of 104126 (Search time: 0.044 seconds).