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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Mar-2023	/110/nd/pris/adsorbates initial_mn-adsorbed-via_ase-007	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-581.96638090; eV
	7-Mar-2023	/110/nd/pris/adsorbates initial_mn-adsorbed-via_ase-003	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-581.96978155; eV
	7-Mar-2023	/110/nd/pris/adsorbates on_ce-hno-n	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-589.85560979; eV
	7-Mar-2023	/110/nd/pris/adsorbates on_ce-no	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-586.16991425; eV
	7-Mar-2023	/100_4o/nd/sac_ads/mos3 only_sac-hse_sp	Geiger, Julian	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only	N/A	DFT	-	-1017.54712031; eV
	14-Feb-2022	/intermediates-electric-field Cu(100)-6x6-CuHCO3-E-p03	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-565.61492933; eV
	14-Feb-2022	/intermediates-electric-field Cu(100)-6x6-CO3-E-n01	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-534.03872664; eV
	26-Aug-2024	geom127_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0154041; Eh
	26-Aug-2024	geom45_aa_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6868.1253318; Eh
	26-Aug-2024	geom44_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-687.9072988; Eh

Results 48981-48990 of 104124 (Search time: 0.032 seconds).