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

Search

previous
1
...
1834
1835
1836
1837
1838
1839
1840
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jul-2020	Mo4O13_0H_PBE0	Petrus, Enric	ADF; 2019	Frequencies	PBE0 == Not Default ==	TZP	-
	5-May-2020	4T-red-COOH-site-11	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1867.69198669; eV
	5-May-2020	4T-red-COOH-site-10	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1867.64314194; eV
	29-Jun-2020	i122101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-156.22400275; eV
	29-Jun-2020	i131101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-152.92910124; eV
	29-Jun-2020	i121102	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-148.10900062; eV
	29-Jun-2020	i130101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-145.74021394; eV
	24-Jul-2020	H2Mo4O13	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cn ch3cn-nh2_6311+Gd_ch2cl2sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-188.834439378; Eh
	5-May-2020	4T-red-COOH-site-12	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1868.27560513; eV

Results 18361-18370 of 103542 (Search time: 0.014 seconds).