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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Nov-2022	/M_N_din6_as_c2_13/Fe_N_din6_as_c2_13 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.17795108; eV
	15-Feb-2023	TS2_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-4646.4782482; Eh
	16-Feb-2023	/M_S_din6_s_c5/Zn_S_din6_s_c5 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-593.82794824; eV
	16-Feb-2023	/M_S_din6_s_c5/Pt_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	-	-600.03955862; eV
	15-Feb-2023	D₃	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2949.51513438; Eh
	15-Feb-2023	C₂	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-4361.23169709; Eh
	15-Feb-2023	HPF₆	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GEN	-941.111235095; Eh
	16-Feb-2023	/M_S_din6_s_c5/Ru_S_din6_s_c5 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-600.89645679; 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

Results 28011-28020 of 104510 (Search time: 0.016 seconds).