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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2023	/M_S_din6_s_c5/Ru_S_din6_s_c5 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-601.27799802; eV
	26-Aug-2024	geom12_nox3_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1429.0820856; Eh
	26-Aug-2024	geom38_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6464923; Eh
	15-Feb-2023	C2A	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-3420.46910464; Eh
	25-Jun-2024	/Intermediates/Cu/100 H2O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	15-Feb-2023	D₁	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-3420.49670788; Eh
	15-Feb-2023	1a	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GENECP*	-576.878141924; Eh
	16-Jan-2026	/FG_dataset/group2/ru/0001 ru-4811-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-496.47886452; eV
	15-Feb-2023	N₂	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GEN	-109.521834845; Eh
	19-Mar-2026	/PTaW P01Ta02W01O13-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.80588596; Eh

Results 43301-43310 of 103542 (Search time: 0.025 seconds).