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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Jul-2024	/Geom_Opt ²M	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-1672.7601112; Eh
	6-Sep-2024	/PBE/AsMo As00Mo02O07-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-2.98115034; Eh
	25-Jun-2024	/Intermediates/Ag/100 C4H9NO2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-215.37252622; eV
	25-Jun-2024	/Intermediates/Cd/0001 CH_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	23-Jul-2025	/TiO2(110)/CxHyO2-3/Acetic-acid/top_M5c config_3	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1129.24330519; eV
	22-Apr-2024	/FASnI3/orthorhombic-2/PBE Optimization	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-453.73805880; eV
	22-Apr-2024	/FASnI3/orthorhombic-1/PBEsol HSE06-SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-136.93988795; eV
	26-Aug-2024	geom30_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.4018593; Eh
	6-Sep-2024	/PBE/PMo P02Mo05O23-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.53603174; Eh
	25-Jun-2024	/Intermediates/Ni/100 C4H9N_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-324.23489276; eV

Results 71681-71690 of 104445 (Search time: 0.046 seconds).