ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
2830
2831
2832
2833
2834
2835
2836
...
10195
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Mar-2023	/110/surf_vac/pris/2vacs adsorbates-on_ce-o2-hse_sp	Geiger, Julian	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only	N/A	DFT	-	-672.82304834; eV
	7-Mar-2023	/110/surf_vac/neighboring/mos2 mos2	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-576.70781746; eV
	7-Mar-2023	/110/surf_vac/neighboring/mos2 bader	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-576.53102391; eV
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-2CO-E-00	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-545.80240916; eV
	26-Mar-2024	SP_TSD2aq	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1366.7923942; Eh
	7-Mar-2023	/110/nd/substitutional/vacancy adsorbates-on_vac-hno-o	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-585.51036701; eV
	7-Mar-2023	/110/nd/substitutional/vacancy adsorbates-on_mn-hno-n	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-585.06366598; eV
	7-Mar-2023	/110/nd/substitutional/adsorbates on_mn-hno-n	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-589.97402821; eV
	7-Mar-2023	/110/nd/substitutional/adsorbates on_mn-no-o	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-584.67060988; eV
	7-Mar-2023	/110/nd/sac_ads/mos5 adsorbates-on_ce-nh3-hse_sp	Geiger, Julian	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only	N/A	DFT	-	-708.17093058; eV

Results 28321-28330 of 101944 (Search time: 0.015 seconds).