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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-on-OD-Cu-261-COCOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1868.54852869; eV
	10-Jul-2022	/solvation sol-on-OD-Cu-261-COCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1865.05143518; eV
	10-Jul-2022	/solvation sol-on-OD-Cu-261-COCO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1872.72838372; eV
	1-Mar-2022	Ru-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	-	-860.68881357; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1601-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1402.91255378; eV
	22-Dec-2021	/MainMechanism/Ti Int1	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-24.31460276; Eh
	22-Dec-2021	/LigandCoordination/Hf Int3-SOMe2	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
	22-Dec-2021	/MainMechanism/Hf Int3-MeOH	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
	22-Dec-2021	/LigandCoordination/Hf Int3-ONMe3	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
	22-Dec-2021	/BindingMode/Ti out_CmOOH_Me	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-

Results 60121-60130 of 104128 (Search time: 0.036 seconds).