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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/pMe_Bpin/pNMe2_PhI pMePh-pNMe2Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-636.620566279; Eh
	23-Sep-2022	/pMe_Bpin/pNMe2_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1417.04866839; Eh
	6-Feb-2025	/MASnI3_I4_mcm HSE06	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-246.05158893; eV
	24-Oct-2022	/Cd rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2.46356303; eV
	24-Oct-2022	/Ag rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-12.83653927; eV
	23-Sep-2022	/pMe_Bpin/pNO2_PhI/large_basis_sets Cu_Phen_pMePhpNO2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1772.4632365; Eh
	23-Sep-2022	/pMe_Bpin/pNO2_PhI Cu_Phen_pMePhpNO2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1487.72616879; Eh
	23-Sep-2022	/pMe_Bpin/pNO2_PhI Cu_Phen_pMePh_pNO2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1487.61568722; Eh
	23-Sep-2022	/pMe_Bpin/pNO2_PhI/large_basis_sets pMePh-pNO2Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-707.3543532; Eh
	23-Sep-2022	/pMe_Bpin/pNO2_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1772.3304079; Eh

Results 24611-24620 of 100175 (Search time: 0.015 seconds).