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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Nov-2019	COFbpy-A-isomer-3b	Ortuño, Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex	Geometry optimization	DFT	-	-1570.37597123; eV
	18-Nov-2019	COFbpy-A-isomer-2b	Ortuño, Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex	Geometry optimization	DFT	-	-1570.46341812; eV
	18-Nov-2019	COFbpy-A-isomer-1c	Ortuño, Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex	Geometry optimization	DFT	-	-1570.31451014; eV
	18-Nov-2019	COFbpy-A-isomer-3a	Ortuño, Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex	Geometry optimization	DFT	-	-1570.35093123; eV
	18-Nov-2019	COFbpy-A-isomer-2a	Ortuño, Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex	Geometry optimization	DFT	-	-1570.23411628; eV
	26-Nov-2021	/Optimized_Structures Center_of_Cluster_3_(S)	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB2PLYP-FC	DEF2TZV	-1407.9984693; Eh
	6-May-2019	CP-3Pd-i25	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1135.65659344; eV
	6-May-2019	CP-3Pd-i24	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1127.70284880; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/I_Cp_star_110 I_Cp_star_110	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1462.21289103; Eh
	3-Oct-2019	dmf_set_Brpdpph3cis	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3735.76304263; Eh

Results 34651-34660 of 103542 (Search time: 0.048 seconds).