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

Search

previous
1
...
2945
2946
2947
2948
2949
2950
2951
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Jul-2023	Ru-4xN6-pristine-4xN6-6.85_16	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1957.71191907; eV
	1-Jul-2023	Ru-4xN6-pristine-4xN6-6.15_11	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1957.52950327; eV
	22-Sep-2023	Limonene_Carbonate	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-654.463109367; Eh
	22-Sep-2023	Polymer	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-1851.30122802; Eh
	26-Feb-2024	ch3c6h5-co-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-384.834563653; Eh
	26-Feb-2024	ch3c6h5-h-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-272.188376864; Eh
	25-Jun-2024	/Intermediates/Ni/110 C3H7NO2_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-445.79917864; eV
	1-Jul-2023	Ru-4xN6-pristine-4xN6-4.92_05	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1957.97816712; eV
	1-Jul-2023	Ru-4xN6-pristine-4xN6-7.38_18	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1957.64755780; eV
	23-Nov-2021	CoO-3_20	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-47.29399328; eV

Results 29471-29480 of 103542 (Search time: 0.018 seconds).