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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-1-t-1421-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1387.29943081; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-1-t-1641-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1387.22712670; eV
	29-Sep-2021	/AIMD Au(111)-3sqrt3x3sqrt3-Ba-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	-	-1416.31352241; eV
	4-Sep-2023	pbepbeSP_Q7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-311+G(D,P) SDD GENECP	-1138.9841002; Eh
	6-Feb-2025	/FASnBr3_Pm3m OPT	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-58.15538041; eV
	1-Mar-2022	Rh-4O-2Ce3-33_35	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-858.53007583; eV
	1-Mar-2022	Rh-4O-2Ce3-30_35	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-858.49761485; eV
	10-Jul-2022	/solvation sol-off-OD-Cu-254-CO2CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1879.94255347; eV
	10-Jul-2022	/solvation sol-on-OD-Cu-254-HOCCOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1872.92822699; eV
	10-Jul-2022	/solvation sol-off-OD-Cu-254-COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1851.67887388; eV

Results 60261-60270 of 104128 (Search time: 0.037 seconds).