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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Dec-2023	35-MECP_Sulf_4Ph_singlet-fw_COFrozen_ScCO_prod_ScSO_2e0-TS-C-F2-	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2272.01379074; Eh
	25-Dec-2023	33-MECP_Sulf_4Ph_singlet-fw_COFrozen_ScCO-TS_int-C4-ScCO-TS-F-TS	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.97091607; Eh
	25-Dec-2023	34-MECP_Sulf_4Ph_singlet-fw_COFrozen_ScCO_prod_ScSO_2e0-TS-C-F2-	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.94619576; Eh
	25-Dec-2023	32-MECP_Sulf_4Ph_singlet-fw_COFrozen_ScCO-TS_int-C4-ScCO-TS-F-TS	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.91066279; Eh
	25-Dec-2023	36-TS12_1Ph_proAz-C2-ROT-TS-bk	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-2271.86089048; Eh
	25-Dec-2023	37-TS12_1Ph_proAz-C2-ROT-TS	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Structure	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-2271.85377162; Eh
	17-Feb-2023	/M_P_din6_as_c2_12/Ru_P_din6_as_c2_12 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.18764363; eV
	14-Jun-2024	/Au25_clusters/Au25-charged Au24Ags_SH-c_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	14-Jun-2024	/Au25_clusters/Au25-charged Au24Ags_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	6-Dec-2023	/opt TS5d	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.46048352; Eh

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