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

Search

previous
1
...
2059
2060
2061
2062
2063
2064
2065
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2020	i451101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-186.92852343; eV
	5-May-2020	U-surf-PBE+U-6-0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1323.00596828; eV
	5-May-2020	U-Cu₂O-PBE-11-e⁻	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-27.20202715; eV
	5-May-2020	U-Cu₂O-PBE-17-e⁻	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-27.37259415; eV
	30-May-2021	/reaction_profiles/PC6H4Me3 NiBrdppfPC6H4Me3+rad_triplet	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-8804.3687382; Eh
	30-May-2021	/benchmarking/B3LYP_D3_6_311+Gdp dppf	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-3259.3991942; Eh
	30-May-2021	/benchmarking/MN15_6_311+Gdp dppf	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	6-311+G(D,P) GENECP	-3257.6762854; Eh
	15-Aug-2020	/NEB NEB-4R-red-OCCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1873.02786210; eV
	30-Jun-2020	i442109	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-189.01356592; eV
	30-Jun-2020	i441220	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-182.22432818; eV

Results 20611-20620 of 103542 (Search time: 0.014 seconds).