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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 pCN-pCN	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1712.976874; Eh
	6-Feb-2025	/MASnI3_Pnma OPT	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-207.78663496; eV
	24-Oct-2022	/Mo rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-22.97820766; eV
	24-Oct-2022	/Os dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-23.67732012; eV
	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 pH-pCF3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1865.5775937; 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 pH-mmF	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1726.9578277; Eh
	23-Sep-2022	/OATS/large_basis_sets mmNO2-pNMe2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2071.5892125; Eh

Results 23951-23960 of 101944 (Search time: 0.017 seconds).