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

Search

previous
1
...
6987
6988
6989
6990
6991
6992
6993
...
10448
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Aug-2022	/Sampling Au-4O-surfvac-3ce3-pos_29_31_33-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-847.17607986; eV
	4-Aug-2022	/Sampling Au-4O-surfvac-3ce3-pos_30_35_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-846.85785630; eV
	4-Aug-2022	/Sampling Au-4O-surfvac-2ce3-pos_29_32-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-847.03708769; eV
	4-Aug-2022	/Sampling Au-4O-surfvac-2ce3-pos_31_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-846.91274468; eV
	6-Feb-2025	/MASnCl3_P1 HSE06	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-130.18559245; eV
	4-Aug-2022	/Sampling Au-4O-surfvac-3ce3-pos_28_29_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-847.04678019; eV
	25-Jun-2024	/Intermediates/Cu/110 C4H10N2_9	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-342.52169408; eV
	25-Jun-2024	/Intermediates/Cu/110 C3H8N2_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-325.51795437; eV
	25-Jun-2024	/Intermediates/Ni/110 C3H7NO_6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-437.53487997; eV
	25-Jun-2024	/Intermediates/Pt/110 HS_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 69891-69900 of 104471 (Search time: 0.067 seconds).