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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Feb-2021	Fe-s_3CO-H-Hsc	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1962.88420566; eV
	30-Jun-2020	i33210d	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-175.82309418; eV
	30-Jun-2020	i332107	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-176.96435600; eV
	30-Jun-2020	i332206	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-177.18719355; eV
	30-Jun-2020	i332111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-176.47301919; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/III_D_Cp_110 III_D_Cp_110_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-968.1193499; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/I_110 I_110_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1265.8592851; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/III_H_Cp_110 III_H_Cp_110	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	GENECP	-
	23-Feb-2021	Fe-s_2CO-C2H4	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1972.47902220; eV
	23-Feb-2021	Fe-s_2CO-C2H5	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1979.07346927; eV

Results 32801-32810 of 104515 (Search time: 0.022 seconds).