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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2024	ts-i-ptmincomplex-ch3_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-1093.13460152; Eh
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_30_31_32_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.67319075; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_29_31_34_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.51346680; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-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	-	-850.73175954; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_29_32_33_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.42616352; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_29_34_35_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.69595902; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_30_32_33_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.60385739; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_29_30_34_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.19562877; eV
	18-Jun-2024	/Transition_states/Rh/111 2324-2316+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_29_32_33_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.24949161; eV

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