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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Oct-2022	/Re sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-26.00387961; eV
	23-Sep-2022	/OATS/large_basis_sets pOMe-pCl	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2102.6090209; 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 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 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
	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 ptBu-mCF3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2022.8881109; Eh
	23-Sep-2022	/OATS/large_basis_sets pOMe-ptBu	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1800.2959473; Eh
	23-Sep-2022	/OATS/large_basis_sets pNH2-pH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1583.8021489; Eh

Results 23851-23860 of 101944 (Search time: 0.016 seconds).