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

Search

previous
1
...
2629
2630
2631
2632
2633
2634
2635
...
10393
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Nov-2021	/Lattice-incorporations/Subsurface Co-1	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1096.16713971; eV
	16-Jan-2026	/FG_dataset/metal_surfaces Os(0001)	Morandi, Santiago	vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex	Geometry optimization	DFT	-	-
	5-May-2020	6L-red-CuₘOₙ₋₂-config-2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1814.21986068; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CHCH2CH2CH3-revPBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-427.11203379; eV
	18-Feb-2021	/ORCA_DLPNO/2_butanol TS_Peroxo_Break	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.55252750; Eh
	26-Aug-2024	geom136_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0165736; Eh
	28-May-2022	/CuAg Cu(100)-3x3-CH3-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-161.60769713; eV
	25-Jun-2024	/Intermediates/Pt/100 C4H10N2_21	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-367.02923635; eV
	25-Jun-2024	/Intermediates/Pd/100 C2H6N2_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-295.31324549; eV
	25-Jun-2024	/Intermediates/Au/100 C4H9NO_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-232.30604126; eV

Results 26311-26320 of 103928 (Search time: 0.014 seconds).