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

Search

previous
1
...
3990
3991
3992
3993
3994
3995
3996
...
10606
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Jul-2023	i5bH2O_ccpVTZ	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	CC-PVTZ GENECP	-1130.7209438; Eh
	10-Jul-2023	TSa56enol_ccpVTZ	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	CC-PVTZ GENECP	-1802.7150472; Eh
	10-Jul-2023	i4free_ccpVTZ	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	CC-PVTZ GENECP	-901.3594771; Eh
	10-Jul-2023	TSb56H2O	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	CC-PVTZ GENECP	-1130.6956453; Eh
	10-Nov-2022	/M_N_din6_as_c3_216/Au_N_din6_as_c3_216 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-621.18368160; eV
	10-Nov-2022	/M_N_din6_as_c3_165/Ir_N_din6_as_c3_165 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.25924259; eV
	10-Nov-2022	/M_N_din6_as_c3_235/Au_N_din6_as_c3_235 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-620.95094368; eV
	10-Nov-2022	/M_N_din6_as_c3_216/Fe_N_din6_as_c3_216 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.71405017; eV
	10-Nov-2022	/M_N_din6_as_c3_216/Ru_N_din6_as_c3_216 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.28749697; eV
	10-Nov-2022	/M_N_din6_as_c3_235/Cu_N_din6_as_c3_235 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-621.34902055; eV

Results 39921-39930 of 106051 (Search time: 0.02 seconds).