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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-May-2019	CP-3Pd-i32	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1120.76772819; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/TS_D_Cp_II_III_110 TS_D_Cp_II_III_110	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-967.855494056; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/III_D_Cpstar_II_III III_D_Cpstar_II_III_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1164.7319754; Eh
	3-Oct-2019	thf_set_Brpdpme32trans	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3621.69162770; Eh
	3-Oct-2019	gas_set_Brpdpph3cis	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3735.73654736; Eh
	3-Oct-2019	wat_set_Brpdpf32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3981.39977991; Eh
	3-Oct-2019	gas_set_Brpdph3trans	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3042.51791028; Eh
	6-May-2019	CP-3Pd-i35	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1096.38161152; eV
	6-May-2019	CP-3Pd-i36	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1081.81967309; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/III_D_Cp_110 III_D_Cp_110	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-967.894374582; Eh

Results 34541-34550 of 103542 (Search time: 0.048 seconds).