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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	/Mo rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-4.58801188; eV
	24-Oct-2022	/H rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1.11678234; eV
	23-Sep-2022	/OATS pCF3-pCOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1733.45309263; Eh
	23-Sep-2022	/OATS ptBu-pCF3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31G SDD GEN*	-1738.05912440; Eh
	23-Sep-2022	/OATS ptBu-mCF3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1738.06097909; Eh
	23-Sep-2022	/OATS pNH2-pCOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1451.76623963; Eh
	23-Sep-2022	/OATS ptBu-pCOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1553.67913687; Eh
	23-Sep-2022	/OATS pCOMe-pNO2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1600.92077715; Eh
	23-Sep-2022	/OATS pOMe-ptBu	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1515.54850642; Eh
	23-Sep-2022	/OATS pNH2-pCN	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1391.35883309; Eh

Results 29021-29030 of 103542 (Search time: 0.019 seconds).