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

Search

previous
1
...
2602
2603
2604
2605
2606
2607
2608
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	MDsnap_mono_880	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.00491399; eV
	30-Aug-2018	large_basis_PhCl_PhCl_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-691.950431153; Eh
	2-Aug-2018	MDsnap_mono_1720	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.20325520; eV
	30-Aug-2018	large_basis_TS-B-5-6-I_NiIMes2_ossts_PhI_t_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2261.48124081; Eh
	30-Aug-2018	large_basis_A-2-Cl_NiITMe2_eta2_PhCl_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1628.52099082; Eh
	30-Aug-2018	large_basis_D-3-Cl_cis-NiClPhIPhen2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2238.43288662; Eh
	2-Aug-2018	MDsnap_mono_1040	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2215.36126691; eV
	30-Aug-2018	large_basis_TS-A-5-6-Cl_NiITMe2_ossts_PhCl_t_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-1628.46336906; Eh
	30-Aug-2018	large_basis_PhI_PhI_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-243.107614001; Eh
	13-Apr-2023	/hydride-formation-HC PdMLPt(111)-(3x3)-K-CO-075-ML-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-241.28315278; eV

Results 26041-26050 of 104508 (Search time: 0.016 seconds).