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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-Ni-3xN6-7.10_11	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1979.26885577; eV
	23-Sep-2022	/OATS pNMe2-mCF3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1714.76702625; Eh
	23-Sep-2022	/OATS pNH2-pNO2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1503.61940908; Eh
	23-Sep-2022	/OATS pCOMe-ptBu	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1553.68170572; Eh
	23-Sep-2022	/OATS pCOMe-pOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1510.93790532; Eh
	23-Sep-2022	/OATS pNMe2-mtBu	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1534.99761737; Eh
	23-Sep-2022	/OATS pNH2-ptBu	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1456.37979253; Eh
	23-Sep-2022	/OATS pNH2-pOH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1374.32985202; Eh
	23-Sep-2022	/OATS pNH2-pH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1299.10975495; Eh
	23-Sep-2022	/OATS ptBu-pMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1440.34101655; Eh

Results 27201-27210 of 103529 (Search time: 0.015 seconds).