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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Au/100 C6H6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-223.64792621; eV
	6-Sep-2024	/PBE/Ta H2O	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	25-Apr-2024	/Ag/110/K_3_H2O/NEB/CO2+H2O_e_COOH sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-253.54957244; eV
	25-Apr-2024	/Ag/110/K_3_H2O/NEB/COOH+H2O_e_CO TS	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-256.43464022; eV
	25-Apr-2024	/Ag/110/K_3_H2O/NEB/H2O_e_H sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-230.06578769; eV
	19-Mar-2026	/Energy-profiles/FF-to-HF/FF-to-dl-HF-Ag-2S H-FFH-FF-Ag-2S(111)	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-348.45428370; eV
	26-Aug-2024	geom5_nox_w10_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1088.3117006; Eh
	26-Aug-2024	geom2_aa_A_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G	-6868.31479392; Eh
	14-Nov-2025	H2Cs2O79P2Tc2W22_SP6	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-903.546412; eV
	16-Jan-2026	/FG_dataset/amidines/ir/111 ir-4aZf-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-499.31921550; eV

Results 71321-71330 of 104445 (Search time: 0.041 seconds).