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

Search

previous
1
...
7599
7600
7601
7602
7603
7604
7605
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Nov-2025	TS2-1f	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	DEF2TZVP	-914.2329718; Eh
	26-Aug-2024	geom28_nox_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1164.2906795; Eh
	26-Aug-2024	geom169_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9609646; Eh
	26-Aug-2024	geom57_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7849551; Eh
	6-Sep-2024	/PBE/V V06O19-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-8.34866960; Eh
	18-Jun-2024	/Transition_states/Rh/111 2223-2214+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	1-May-2024	/Ag/111/K_3_H2O/NEB/COOH+H2O_e_CO neb	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-261.14171478; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Ir_Fe_N_din6_s_c4_0123 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.41469710; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0123/Ir_Fe_N_din6_s_c4_0123 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.37608396; eV
	23-Jul-2025	/TiO2(110)/Imines/Propan-2-imine/top_Obr config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1142.99815562; eV

Results 76011-76020 of 104126 (Search time: 0.045 seconds).