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

Search

previous
1
...
7238
7239
7240
7241
7242
7243
7244
...
10416
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Apr-2024	/Ag/100/K_3_H2O/COOH sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-258.12100033; eV
	26-Aug-2024	geom2_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5310009; Eh
	26-Aug-2024	geom60_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4148291; Eh
	25-Jun-2024	/Intermediates/Ni/100 C4H9NO_7	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-331.32525129; eV
	6-Sep-2024	/PBE/Ta Ta09O27-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.90375977; Eh
	25-Jun-2024	/Intermediates/Ni/100 C2H6N2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-303.76087512; eV
	25-Apr-2024	/Ag/100/K_3_H2O/CO sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-246.02845079; eV
	25-Apr-2024	/Ag/100/K_3_H2O/CO opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-246.01133456; eV
	25-Apr-2024	/Ag/100/no_cation/CO2 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-206.58962053; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_013/Fe_Fe_N_din6_s_c3_013 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.22855835; eV

Results 72401-72410 of 104157 (Search time: 0.041 seconds).