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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2021	/AIMD AIMD-au-H2O-Cs-0-2000-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1402.49819078; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2942-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.08694627; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2941-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.46267483; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2964-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.41286896; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2966-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.61904974; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2965-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.42745156; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2967-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.55779041; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2943-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.16989722; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nhcho ch3nhcho-nch33_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-383.821181365; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nhcho ch3nhcho-cf3_6311+Gd_ch2cl2-1sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-547.109266449; Eh

Results 58151-58160 of 104126 (Search time: 0.037 seconds).