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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/OATS/large_basis_sets ptBu-pF	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1785.0022893; Eh
	23-Sep-2022	/OATS/large_basis_sets ptBu-pMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1725.0631117; Eh
	23-Sep-2022	/OATS mNO2-mCF3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1785.30366464; Eh
	23-Sep-2022	/OATS mNMe2-pMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1417.04859592; Eh
	23-Sep-2022	/OATS/large_basis_sets pNMe2-mCF3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1999.5889644; Eh
	23-Sep-2022	/OATS/large_basis_sets pNMe2-mtBu	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1819.7469726; Eh
	23-Sep-2022	/OATS/large_basis_sets ptBu-pNMe2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1819.7471412; Eh
	23-Sep-2022	/OATS mCF3-pNO2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1785.30424555; Eh
	23-Sep-2022	/OATS mCF3-pNH2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1636.15658637; Eh
	23-Sep-2022	/OATS mCl-mCF3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-2040.39338608; Eh

Results 23871-23880 of 101944 (Search time: 0.016 seconds).