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

Search

previous
1
...
1636
1637
1638
1639
1640
1641
1642
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jul-2020	Mo8O26_0H_BLYP	Petrus, Enric	ADF; 2019	Geometry optimization	BLYP	TZP	-10.07670436; Eh
	24-Jan-2020	/opt/Ru/CH2Br2 bf	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-337.70332530; eV
	24-Jan-2020	/opt/Ru/CH2 hcp	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-333.87196470; eV
	25-Aug-2020	/Ni_dppf_aryl/Ni_dppf_open_dppf_e2PhBr G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-10833.0693878; Eh
	25-Aug-2020	/Ni_dppf_aryl/Nidppf2_OATS G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-10833.066877; Eh
	24-Jan-2020	/opt/Ru/CH2Br top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-335.97066637; eV
	24-Jan-2020	/opt/Ru/CH3Br fcc	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-339.32143994; eV
	5-May-2020	Odes-CuₘOₙ₋₁-site-9-sol-off	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1787.84611027; eV
	24-Jan-2020	/opt/Ru/CH3 hcp1	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-337.08941523; eV
	5-May-2020	Odes-CuₘOₙ₋₁-site-1-sol-on	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1803.15167637; eV

Results 16381-16390 of 103542 (Search time: 0.011 seconds).