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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/pNMe2_PhI/large_basis_sets Cu_Phen_pOMePhpNMe2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1777.1375057; Eh
	23-Sep-2022	/pNMe2_Bpin/pNO2_PhI Cu_Phen_pNMe2PhpNO2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1582.38700392; Eh
	23-Sep-2022	/pNO2Ph_Bpin/pNO2_PhI Cu_Phen_pNO2PhpNO2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1652.91092977; Eh
	23-Sep-2022	/pNO2Ph_Bpin/PhI Cu_Phen_pNO2Ph_PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1448.29955231; Eh
	23-Sep-2022	/pOMePh_Bpin/PhI TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1469.13653185; Eh
	24-Oct-2022	/Cu rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-16.94505165; eV
	24-Oct-2022	/Cr dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-19.91156049; eV
	24-Oct-2022	/Cu sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-16.93835322; 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
	4-Sep-2023	m06SP_H1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311+G(D,P) SDD GENECP	-1139.4521894; Eh

Results 24041-24050 of 101821 (Search time: 0.015 seconds).