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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Jul-2022	/solvation sol-off-OD-Cu-255-OCHCH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1873.69362159; eV
	10-Jul-2022	/solvation sol-on-OD-Cu-255-OCHCH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1874.43707072; eV
	10-Jul-2022	/solvation sol-off-OD-Cu-255-COCOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1867.69283117; eV
	10-Jul-2022	/solvation sol-on-OD-Cu-255-COCOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1868.47549568; eV
	10-Jul-2022	/solvation sol-off-OD-Cu-255-COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1852.00490425; eV
	10-Jul-2022	/solvation sol-on-OD-Cu-255-COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1852.83996819; eV
	18-Jun-2024	/Transition_states/Pt/111 2413-2301+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	7-Jun-2024	/Reactivity sphere25-7-OCHCHCOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	29-Sep-2021	/AIMD Au(111)-3sqrt3x3sqrt3-Li-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	-	-1417.66572430; eV
	29-Sep-2021	/AIMD Au(111)-3sqrt3x3sqrt3-Li-H2O-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	-	-1417.30498885; eV

Results 60971-60980 of 104297 (Search time: 0.035 seconds).