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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Jul-2024	/Single-Points ²G	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-2779.0571848; Eh
	26-Aug-2024	geom66_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0186925; Eh
	26-Aug-2024	geom117_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7827746; Eh
	25-Jun-2024	/Intermediates/Cu/100 C3H8N2_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-241.98113504; eV
	25-Jun-2024	/Intermediates/Ni/100 HO_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_184 disp_184	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61680163; eV
	15-Jul-2024	/Single-Points TS3_c1	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-3242.7241383; Eh
	15-Jul-2024	/Single-Points TS3	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-3242.7381647; Eh
	25-Jun-2024	/Intermediates/Cu/100 C3H8N2_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-242.12632060; eV
	25-Jun-2024	/Intermediates/Cu/100 C3H8N2_6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-241.73832516; eV

Results 56531-56540 of 104126 (Search time: 0.034 seconds).