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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	/R_PhBpin/large_basis_sets mCl-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-945.4548152; Eh
	23-Sep-2022	/cm5 mmNMe2PhI	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-795.5551167; Eh
	23-Sep-2022	/cm5 mmNMe2_Bpin	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-753.8579957; Eh
	23-Sep-2022	/cm5 mmNO2_Bpin	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-894.9652885; Eh
	23-Sep-2022	/cm5 mmOMe_Bpin	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-714.954206; Eh
	27-Sep-2022	fe4co4_H2O	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RPBEPBE	GEN	-14960.1547974; Eh
	25-Jun-2024	/Intermediates/Ni/110 C4H10N2_8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-460.49877263; eV
	25-Jun-2024	/Intermediates/Ir/110 C8H10_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-709.76502323; eV
	4-Sep-2023	b3lypSP_TSH1-4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1140.0832391; Eh
	4-Sep-2023	b3lyp_NBO_H4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1140.0974033; Eh

Results 29801-29810 of 103542 (Search time: 0.019 seconds).