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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-208.772515290; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-232.822370621; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-cn_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-225.791107585; Eh
	29-Nov-2021	/Lattice-incorporations/Bulk Pd-TP	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-445.22198109; eV
	1-Jun-2022	PtCl2_1xN6_3xC	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1323.68739204; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2992-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.13000510; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2985-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.69418989; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2984-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.22332174; eV
	19-Jan-2022	/nickel-oxygenates Ni3(BO3)2-bulk	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-149.78055497; eV
	19-Jan-2022	/nickel-oxygenates Ni6(PO4)4-bulk	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-172.57120541; eV

Results 59461-59470 of 104126 (Search time: 0.035 seconds).