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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/OATS/large_basis_sets pCOMe-pCN	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1773.4044206; Eh
	23-Sep-2022	/OATS/large_basis_sets pCN-ptBu	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1778.0138315; Eh
	23-Sep-2022	/OATS/large_basis_sets pH-pOH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1603.6729679; Eh
	23-Sep-2022	/pOMePh_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pOMePh_pNMe2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1777.0368559; 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/pNO2_PhI Cu_Phen_pNO2Ph_pNO2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1652.80834380; 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	/Fe rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-17.23935784; eV
	24-Oct-2022	/Cu dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-16.94319606; eV

Results 28461-28470 of 103542 (Search time: 0.016 seconds).