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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	/pOMePh_Bpin/pNO2_PhI/large_basis_sets Cu_Phen_pOMePh_pNO2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1847.5890783; Eh
	23-Sep-2022	/OATS/large_basis_sets pCF3-pCl	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2325.206849; Eh
	23-Sep-2022	/OATS/large_basis_sets pCF3-mmMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1944.242808; Eh
	23-Sep-2022	/OATS/large_basis_sets pCN-pNMe2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1754.7148978; Eh
	23-Sep-2022	/OATS/large_basis_sets pCN-pNH2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1676.0833319; Eh
	23-Sep-2022	/OATS/large_basis_sets pH-pCl	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1988.0475441; Eh
	23-Sep-2022	/OATS/large_basis_sets pCN-pOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1735.2619067; Eh
	23-Sep-2022	/OATS/large_basis_sets pH-pMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1567.7512278; Eh
	16-Jan-2026	/FG_dataset/amidines/gas 4aZ9	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-89.93618300; eV
	26-Feb-2024	ch3oTf-h-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1002.18579020; Eh

Results 27851-27860 of 103542 (Search time: 0.016 seconds).