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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Mar-2022	Ru-3O-2Ce3-31_32	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-860.22546218; eV
	1-Mar-2022	Ru-3O-2Ce3-28_32	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-859.87130652; eV
	1-Mar-2022	Ru-3O-2Ce3-32_34	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-860.04843887; eV
	10-Jul-2022	/solvation sol-off-OD-Cu-255-OCCHOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1872.34424934; eV
	10-Jul-2022	/solvation sol-on-OD-Cu-255-OCCHOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1873.06310525; eV
	10-Jul-2022	/solvation sol-off-OD-Cu-255-OCCHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1868.21505887; eV
	22-Dec-2021	/LigandCoordination/Ti Int3-OSMe2	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
	22-Dec-2021	/LigandCoordination/Ti Int3	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
	22-Dec-2021	/BindingMode/Common HOOH	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
	22-Dec-2021	/BindingMode/Common HOH	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-

Results 60841-60850 of 104157 (Search time: 0.035 seconds).