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

Search

previous
1
...
3733
3734
3735
3736
3737
3738
3739
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom201_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5213977; Eh
	26-Aug-2024	geom38_ee	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6614.6957006; Eh
	26-Aug-2024	geom4_LLT_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-382.1492574; Eh
	25-Jun-2024	/Intermediates/Pd/110 C2H4O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-395.31808115; eV
	25-Jun-2024	/Intermediates/Ni/111 C2H4_1	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	16-Feb-2023	/M_S_din4_x2_c3_c_v2/Cu_S_din4_x2_c3_c_v2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-606.92350781; eV
	16-Feb-2023	/M_S_din4_x2_c3_c/Cu_S_din4_x2_c3_c rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-606.28070248; eV
	25-Jun-2024	/Intermediates/Ru/10m10 CH4_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	16-Feb-2023	/M_S_din4_x2_c3_b_v2/Co_S_din4_x2_c3_b_v2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-612.23178056; eV
	16-Feb-2023	/M_S_din4_x2_c3_b_v2/Fe_S_din4_x2_c3_b_v2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.27886996; eV

Results 37351-37360 of 103542 (Search time: 0.021 seconds).