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

Search

previous
1
...
4834
4835
4836
4837
4838
4839
4840
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Mar-2023	/110/nd/pris/adsorbates on_ce-o2-rotated	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-583.62426890; eV
	7-Mar-2023	/110/nd/pris/adsorbates on_ce-hno-o	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-590.04959407; eV
	7-Mar-2023	/110/nd/pris/adsorbates on_ce-n2o-n-hse_sp	Geiger, Julian	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only	N/A	DFT	-	-701.22355997; eV
	7-Mar-2023	/110/nd/pris/adsorbates on_ce-o2	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-583.62426890; eV
	7-Mar-2023	/110/nd/pris/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	-	-698.92915440; eV
	7-Mar-2023	/110/nd/pris/adsorbates on_ce-hno-n-hse_sp	Geiger, Julian	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only	N/A	DFT	-	-695.23636357; eV
	14-Feb-2022	/intermediates-electric-field Cu(100)-6x6-CuHCO3-E-p02	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-565.27762192; eV
	14-Feb-2022	/intermediates-electric-field Cu(711)-1x6-CO3-E-n01	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-368.22117370; eV
	26-Aug-2024	geom36_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3460235; Eh
	25-Jun-2024	/Intermediates/Au/110 C3H8O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-284.43541599; eV

Results 48361-48370 of 104079 (Search time: 0.03 seconds).