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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2023	Ni-3xN6-pristine-4xN6-5.54_07	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1963.82671538; eV
	23-Sep-2022	/OATS/large_basis_sets pNH2-pCOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1736.5061054; Eh
	23-Sep-2022	/OATS/large_basis_sets pOMe-pCN	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1735.2593322; Eh
	23-Sep-2022	/OATS/large_basis_sets pOMe-pOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1757.5442324; Eh
	23-Sep-2022	/OATS mmNO2-pNMe2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1786.74954315; Eh
	23-Sep-2022	/OATS mmOMe-pH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1472.80672824; Eh
	23-Sep-2022	/OATS mNH2-mCN	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1391.35665024; Eh
	23-Sep-2022	/OATS mMe-pCN	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1375.32204339; Eh
	23-Sep-2022	/OATS mmMe_pH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1322.39274846; Eh
	19-Mar-2026	/AsW As01W11O39-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.73346173; Eh

Results 30941-30950 of 103542 (Search time: 0.021 seconds).