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

Search

previous
1
...
7109
7110
7111
7112
7113
7114
7115
...
10445
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Ni/100 C2H6S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-291.19388845; eV
	25-Jun-2024	/Intermediates/Cd/0001 CH4_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Cd/0001 CH4_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Ru/0001 2222-2213+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	22-Apr-2024	/FASnI3/orthorhombic-1/PBE SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-114.04165228; eV
	26-Aug-2024	geom63_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.4062524; Eh
	6-Sep-2024	/PBE/PMo P02Mo05O23-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.54073471; Eh
	25-Jun-2024	/Intermediates/Ni/100 C4H9N_6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-324.30969843; eV
	25-Jun-2024	/Intermediates/Ag/100 C8H7N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-229.32264670; eV
	25-Jun-2024	/Intermediates/Cd/0001 CH3_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 71111-71120 of 104445 (Search time: 0.04 seconds).