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

Search

previous
1
...
2968
2969
2970
2971
2972
2973
2974
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Jul-2022	/frequencies frq-OD-Cu-297-HCO3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1909.31482474; eV
	29-Sep-2021	/AIMD Au(111)-3sqrt3x3sqrt3-Cs-H2O-AIMD-it-1	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1414.80964105; eV
	29-Sep-2021	/AIMD Au(111)-3sqrt3x3sqrt3-Cs-H2O-AIMD-it-3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	50697.16430741; eV
	29-Sep-2021	/AIMD Au(111)-3sqrt3x3sqrt3-Li-CO2-AIMD-it-2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1424.93064376; eV
	10-Jul-2022	/solvation sol-on-Cu(100)-p(3x3)-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-328.22544396; eV
	26-Feb-2024	ch3ph2-s-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-780.894576618; Eh
	25-Jun-2024	/Intermediates/Pd/100 C4H9NO_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-322.68166972; eV
	1-Mar-2022	Cu-3O-2Ce3-31_34	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-855.23034049; eV
	1-Mar-2022	Rh-3O-2Ce3-28_33	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-857.53389525; eV
	1-Mar-2022	Cu-3O-2Ce3-33_36	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-855.19908978; eV

Results 29701-29710 of 104510 (Search time: 0.02 seconds).