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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 mCl-mH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1988.0521758; Eh
	23-Sep-2022	/pOMePh_Bpin/PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1358.27807481; Eh
	24-Oct-2022	/Ir rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-38.23644431; eV
	24-Oct-2022	/Ir dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-38.27546649; eV
	24-Oct-2022	/Ir sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-38.24033521; eV
	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	/pNO2Ph_Bpin/pNO2_PhI/large_basis_sets pNO2Ph-pNO2Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-872.5940405; Eh
	23-Sep-2022	/pNO2Ph_Bpin/PhI Cu_Phen_pNO2Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1205.20621007; Eh
	23-Sep-2022	/pOMePh_Bpin/PhI pOMePh-Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-577.850740945; 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

Results 24471-24480 of 100263 (Search time: 0.014 seconds).