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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/amidines/au/111 au-4aZm-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-240.59091232; eV
	19-Aug-2021	rol3-Pt-Cl2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1980.12324149; eV
	19-Aug-2021	epo2-Rh-Cl2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2026.65279491; eV
	19-Aug-2021	rol3-Ru-Cl0	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1976.43296466; eV
	7-Jun-2024	/Reactivity sphere50-8-OCHCHCOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	13-Jan-2026	/Decametalates/V/Qmodel3_MDC_TZP Qmodel3_MDC_TZP	Segado, Mireia	ADF; 2019	Single point	BP86	TZP	-
	4-Aug-2022	/Sampling Pt-2O-bulkvac-4ce3-pos_29_33_34_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.47938863; eV
	4-Aug-2022	/Sampling Pt-2O-bulkvac-4ce3-pos_30_31_33_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.42001039; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/III_NO2_Cpstar III_NO2_Cpstar	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1408.20143269; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TSVIprima_S34 TSVIprima_S34	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1473.31366354; Eh

Results 62921-62930 of 104471 (Search time: 0.04 seconds).