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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 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 mNH2-mOH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1374.33261992; 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 mNH2-pH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1299.11088352; Eh
	23-Sep-2022	/OATS/large_basis_sets pNH2-pNO2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1788.3820315; Eh
	23-Sep-2022	/OATS/large_basis_sets ptBu-pCOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1838.4396526; Eh
	23-Sep-2022	/OATS/large_basis_sets ptBu-pCF3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2022.8881548; Eh
	23-Sep-2022	/OATS/large_basis_sets pNH2-pOH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1659.0544443; Eh
	23-Sep-2022	/OATS/large_basis_sets pNH2-ptBu	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1741.1156138; Eh

Results 23861-23870 of 101944 (Search time: 0.016 seconds).