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

Search

previous
1
...
1573
1574
1575
1576
1577
1578
1579
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jan-2020	/ts/Ni R5	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-209.96726810; eV
	24-Jan-2020	/ts/Rh R4	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-270.18840415; eV
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/Ni_CH2CH2Ph_Cl_dppf G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-5538.4245871; Eh
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/PhCH2CH2Br G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-2884.5356172; Eh
	25-Aug-2020	/Ni_dppf_alkyl_solv_opt/COD G16_SP_BB_Benzene	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D,P) GENECP	-312.1423911; Eh
	24-Jan-2020	/ts/Ru R5	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-338.81137832; eV
	24-Jan-2020	/ts/Pt R2	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-230.58043008; eV
	24-Jan-2020	/ts/Ru R2	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-335.96959164; eV
	24-Jan-2020	/ts/Pt R1	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-231.86577716; eV
	24-Jan-2020	/ts/Rh R7	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-262.21157714; eV

Results 15751-15760 of 103542 (Search time: 0.014 seconds).