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

Search

previous
1
...
5075
5076
5077
5078
5079
5080
5081
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jul-2023	/N_carbons/sq_C4N2_C5N1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.78489940; eV
	31-Jul-2023	/N_carbons/sq_C4N2_C5N2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-617.73451934; eV
	31-Jul-2023	/N_carbons/sq_C4N2_C5N1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.69959849; eV
	31-Jul-2023	/N_carbons/sq_C4N2_C5N2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-617.77412091; eV
	31-Jul-2023	/N_carbons/sq_C4N1_C5N2 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-617.21437981; eV
	31-Jul-2023	/N_carbons/sq_C4N2_C5N1 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.76823414; eV
	31-Jul-2023	/N_carbons/sq_C4N2_C5N1 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.78488974; eV
	31-Jul-2023	/N_carbons/sq_C4N2_C5N2 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-617.77411177; eV
	26-Mar-2024	SP_L1B2a	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1748.1926185; Eh
	25-Jun-2024	/Intermediates/Rh/111 C2H2O2_4	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 50771-50780 of 104124 (Search time: 0.031 seconds).