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

Search

previous
1
...
6932
6933
6934
6935
6936
6937
6938
...
10448
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Apr-2022	/Qmodel1 Qmodel1	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	DEF2TZVP	-3943.1579702; Eh
	6-Apr-2022	/Qmodel2 Qmodel2	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	LANL2DZ	-3693.2432577; Eh
	6-Apr-2022	/Qmodel3 Qmodel3	Segado, Mireia	ADF; 2019	Single point	BP86	TZP	-
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_30_32_34_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.41672413; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_31_32_33_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.29274359; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_31_34_35_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.48762164; eV
	18-Jun-2024	/Transition_states/Rh/111 2322-2213+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/group2/pd/111 pd-4803-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-307.79262292; eV
	6-Apr-2022	i341104+i010101-i351102+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-177.41825549; eV
	30-Jun-2023	Pd-4xN6-Ni-4xN6-5.36_07	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1963.74770016; eV

Results 69341-69350 of 104471 (Search time: 0.041 seconds).