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

Search

previous
1
...
2050
2051
2052
2053
2054
2055
2056
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Jul-2020	g421104	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-46.86955345; eV
	5-May-2020	4R-red-2-CO-site-9	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1873.61015037; eV
	6-Aug-2020	/opt/intermediates/Pt/CH3F hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-236.43164670; eV
	6-Aug-2020	/opt/intermediates/Pt/CH3F fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-236.41957808; eV
	30-May-2021	/reaction_profiles/PC6H4OMe3 PC6H4OMe3	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-1379.4016986; Eh
	30-May-2021	/reaction_profiles/POPh3 POPh3	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-1261.6075054; Eh
	30-Jun-2020	g342304	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-54.96507509; eV
	1-Jul-2020	g44110f	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-54.91685367; eV
	1-Jul-2020	g42110b	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-45.66805410; eV
	1-Jul-2020	g461123	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-62.93776641; eV

Results 20521-20530 of 103542 (Search time: 0.012 seconds).