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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_ch3sh ch3sh-oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-514.710158984; Eh
	1-Mar-2022	Pt-3O-2Ce3-31_34	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-856.31516286; eV
	22-Jun-2021	/CoTPP_MWCNT coh	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2057.87879929; eV
	22-Jun-2021	/CoTPP_MWCNT ch2	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2054.82410313; eV
	22-Jun-2021	/CoTPP_MWCNT oh	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2050.24409562; eV
	22-Jun-2021	/CoTPP_MWCNT ch	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2049.27516847; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-K-CO2-t-5950-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1401.32019100; eV
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-och3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-248.073219569; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-470.635566742; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn_sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-571.061610886; Eh

Results 59451-59460 of 104126 (Search time: 0.035 seconds).