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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_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
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_30_31_34_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.14849668; 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
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_29_31_32_33-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.31739997; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_29_31_32_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.27209473; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_29_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	-	-850.44221162; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-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	-	-850.64948384; eV
	4-Sep-2023	pbe1pbeSP_TSQ1-7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	6-311+G(D,P) SDD GENECP	-1139.0415398; Eh
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_29_30_31_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.35839675; eV

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