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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cf3 ch3cf3_i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-389.263081460; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cn ch3cn-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-144.375202779; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cn ch3cn-cn_6311+Gd-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	6-311+G(D)	-225.789686836; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cn ch3cn-cn_6311+Gd-3	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-
	12-Aug-2021	/XPS XPS-Sn(100)-ref	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-89.35742369; eV
	18-Feb-2021	/ORCA_DLPNO/Acetonitrile TS_Peroxo_Break	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.54250331; Eh
	18-Feb-2021	/ORCA_DLPNO/Acetonitrile Reactive_Complex	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.62630741; Eh
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2972-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.16824543; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2974-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1401.93115807; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2975-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.47614050; eV

Results 59561-59570 of 104128 (Search time: 0.035 seconds).