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

Search

previous
1
...
1815
1816
1817
1818
1819
1820
1821
...
10357
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-May-2022	/CuAg Cu(711)-3x3-COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-187.64385923; eV
	25-Jun-2024	/Intermediates/Au/100 C4H9NO_6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-232.66024379; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3oh ch3oh-c6h5_6311+Gd_ch2cl2sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-347.513226193; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-127.244834841; Eh
	12-Jan-2026	/frequencies frq-CH3COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-46.59278218; eV
	5-May-2020	XPS-4R-ox-Cu-2p-335	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2201.33444918; eV
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_surface cl-m-hfo2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-1318.61312141; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_125 disp_125	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60065169; eV
	18-Feb-2021	/NitroBenzene Py_Add_Prod	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.504703613; Eh
	18-Feb-2021	/NitroBenzene tBuOH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-233.678548998; Eh

Results 18171-18180 of 103569 (Search time: 0.012 seconds).