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

Search

previous
1
...
7658
7659
7660
7661
7662
7663
7664
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom57_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0304031; Eh
	6-Sep-2024	/PBE/V V06O18-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-7.97957564; Eh
	6-Sep-2024	/PBE/V V06O18-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-7.97496237; Eh
	18-Jun-2024	/Transition_states/Pt/111 2414-1212+1201	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	18-Jun-2024	/Transition_states/Rh/111 2422-2414+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	1-May-2024	/Ag/111/Li_3_H2O/NEB/H2O_e_H neb	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-236.06348123; eV
	26-Aug-2024	geom57_nox_w12_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1240.7274944; Eh
	26-Aug-2024	geom104_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3443058; Eh
	6-Sep-2024	/PBE/V V05O14-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-6.03264040; Eh
	1-May-2024	/Ag/110/K_3_H2O/NEB/H2O_e_H neb	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-230.64457713; eV

Results 76601-76610 of 104126 (Search time: 0.047 seconds).