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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 TS1	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-1672.8569349; Eh
	15-Jul-2024	/Geom_Opt ¹C	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1672.93533549; Eh
	15-Jul-2024	/Geom_Opt ¹B	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1672.86775440; Eh
	6-Sep-2024	/PBE/PMo P01Mo11O39-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.21374610; Eh
	25-Jun-2024	/Intermediates/Ni/100 C4H10O_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-326.82648528; eV
	25-Jun-2024	/Intermediates/Ni/100 C2H7N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-299.31006581; eV
	25-Jun-2024	/Intermediates/Au/100 S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	16-Jul-2024	/M_Fe_N_din6_s_c2_15/Ni_Fe_N_din6_s_c2_15 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.81884908; eV
	26-Aug-2024	geom181_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0156654; Eh
	6-Sep-2024	/PBE/PMo P01Mo09O34-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.23627543; Eh

Results 71141-71150 of 104445 (Search time: 0.042 seconds).