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

Search

previous
1
...
1822
1823
1824
1825
1826
1827
1828
...
10353
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/DCM/adducts_DCM/add_ch3oh ch3oh-cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-576.162540428; Eh
	29-Nov-2021	/Lattice-incorporations/Subsurface Ru-3	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1098.83332199; eV
	29-Nov-2021	/Lattice-incorporations/Subsurface Ag-3	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1090.29655654; eV
	29-Nov-2021	/Lattice-incorporations/Subsurface Ni-3	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1094.49426915; eV
	5-May-2020	6L-red-2-CO-site-25	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1861.10591960; eV
	5-May-2020	4T-red-2-CO-site-14	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1873.03309252; eV
	5-May-2020	4T-red-2-CO-site-13	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1872.32076738; eV
	18-Feb-2021	/NitroBenzene TS_Decomp	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.516806337; Eh
	18-Feb-2021	/NitroBenzene Carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.537886124; Eh
	26-Aug-2024	geom136_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8436205; Eh

Results 18241-18250 of 103529 (Search time: 0.013 seconds).