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

Search

previous
1
...
4276
4277
4278
4279
4280
4281
4282
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Oct-2022	/N_din4_x2_c3_a rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-614.97461208; eV
	28-Oct-2022	/N_din4_x2_c2_e rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-615.59610202; eV
	28-Oct-2022	/N_din4_x2_c2_d rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-615.76936510; eV
	20-Jan-2023	/Geometries_and_energies/Co/0001 CO_bridge	Nikačević, Pavle	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-256.78241294; eV
	28-Oct-2022	/N_din4_x2_c2_b sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.47986698; eV
	1-Jul-2023	pristine-3xN6-pristine-3xN6-7.37_12	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1968.72774161; eV
	1-Jul-2023	pristine-3xN6-pristine-3xN6-6.50_10	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1968.77703705; eV
	30-Jun-2023	Ni-3xN6-pristine-4xN6-8.18_18	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1963.65114169; eV
	26-Feb-2024	ch3nch-cooch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-361.792744009; Eh
	24-Jan-2023	Mo2O2S2-L3_trans_complex	Buils, Jordi	AMS; 2021.101; r94406	Geometry optimization	BP86	-	-393.418501; eV

Results 42781-42790 of 103542 (Search time: 0.025 seconds).