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

Search

previous
1
...
1817
1818
1819
1820
1821
1822
1823
...
10393
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jul-2020	H2Mo8O26	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
	24-Jul-2020	HMo7O24	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
	18-Feb-2021	/NitroBenzene TS_Py_Addition	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.495284669; Eh
	3-Feb-2021	/CO-frequencies Cu(100)-c5sqrt2xsqrt2-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-139.92965526; eV
	28-May-2022	/CuAg Cu(711)-3x3-OCHCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-205.07700281; eV
	28-May-2022	/CuAg Cu(711)-3x3-CH2CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-200.63898908; eV
	28-May-2022	/CuAg Cu(711)-3x3-COCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-199.21370733; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3och3 ch3och3-sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-593.332075759; Eh
	5-May-2020	6L-red-2-CO-site-23	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1860.85006843; eV
	24-Jul-2020	H2MoO4_watercluster	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-

Results 18191-18200 of 103928 (Search time: 0.011 seconds).