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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-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-450.318975577; Eh
	1-Mar-2022	Pt-3O-2Ce3-31_35	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-856.46471969; eV
	22-Jun-2021	/CoTPP_MWCNT ch2oh	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2067.15584888; eV
	22-Jun-2021	/CoTPP_MWCNT och3	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2066.46290087; eV
	22-Jun-2021	/CoPc-MWCNT choh	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1944.73753195; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2982-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.41613502; eV
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-nch33_6311+Gd-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-311+G(D)	-307.331640764; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sch3 ch3sch3-och3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-593.335662344; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn_cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-593.208183314; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sch3 ch3sch3-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-489.643708810; Eh

Results 58641-58650 of 104126 (Search time: 0.034 seconds).