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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Sep-2024	/BP86/W W06O22-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
6-Sep-2024	/BP86/W W06O22-1H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
27-Mar-2023	G	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2861.37523845; Eh
14-Jun-2024	/Au25_clusters/Au25_react Au24Cuk_SR-SH_CO2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Single point	DFT	-	-525.62980032; eV
27-Mar-2023	A-TSInt7c-8c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-5760.94206541; Eh
27-Mar-2023	A-Int8c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-5760.95760538; Eh
27-Mar-2023	A-TSInt9a-10a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD GEN*	-3805.34461251; Eh
27-Mar-2023	A-Int9a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GEN*	-3805.35520969; Eh
27-Mar-2023	A-Int1c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2826.44487863; Eh
31-Jul-2023	/M_P_SACs/M_sq_C5P2_s1/Ru_sq_C5P2_s1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-642.83171982; eV

Results 29201-29210 of 101953 (Search time: 0.019 seconds).