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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/Zn_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	-	-594.52660999; eV
	15-Feb-2023	C_1A	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-3420.47648643; Eh
	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	TS2_A	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-3420.47373181; Eh
	15-Feb-2023	HPF₆	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GEN	-941.111235095; Eh
	15-Feb-2023	PF₅	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Structure	RB3LYP	GEN	-840.675917158; Eh
	15-Feb-2023	HF	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GEN	-100.423110602; Eh
	16-Feb-2023	/M_S_din6_s_c5/Rh_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	-	-599.59822985; eV
	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
	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

Results 35591-35600 of 104583 (Search time: 0.022 seconds).