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

Search

previous
1
...
3022
3023
3024
3025
3026
3027
3028
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2024	ch3coo-ch3-aupme3-ch3	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-905.349894887; Eh
	30-Oct-2023	/Opt III_c18	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.40875665; Eh
	30-Oct-2023	/Opt IV_c1	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.42207783; Eh
	30-Oct-2023	/Opt IV	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.42327676; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c2_12/Zn_Fe_N_din6_s_c2_12 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.30355920; eV
	1-Jul-2023	pristine-3xN6-Ru-4xN6-5.54_07	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1968.31791443; eV
	22-Aug-2018	/solvation/solvent bh3nh3	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-36.92071223; eV
	22-Aug-2018	/solvation/no_solvent nh3	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-19.53746114; eV
	26-Feb-2024	ch3c6h4ome-nh3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-442.648577745; Eh
	29-Jan-2024	Hf_Int2	Garay Ruiz, Diego	ADF;	Single point	PBE	TZ2P	-

Results 30241-30250 of 103542 (Search time: 0.017 seconds).