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

Search

previous
1
...
1436
1437
1438
1439
1440
1441
1442
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Jun-2023	smC-E	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-959.516696865; Eh
	2-Aug-2018	MDsnap_mono_1200	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.19164476; eV
	13-Apr-2023	/hydride-formation-HC PdMLPt(111)-(3x3)-K-CO-075-ML-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-243.21264601; eV
	28-May-2022	/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-2CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-404.71854097; eV
	30-Aug-2018	large_basis_TS-B-5-6-Br_NiIMes2_ossts_PhBr_t_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2263.26214208; Eh
	30-Aug-2018	large_basis_B-2-Cl_NiIMes2_eta2_PhCl_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2710.32115799; Eh
	30-Aug-2018	large_basis_A-6-Br_NiBrITMe2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-949.818278044; Eh
	30-Aug-2018	large_basis_D-1_NiIPhen2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1546.39870797; Eh
	30-Aug-2018	large_basis_PhBr_PhBr_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-244.896837913; Eh
	30-Aug-2018	large_basis_THF_THF_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-232.533030898; Eh

Results 14381-14390 of 103542 (Search time: 0.011 seconds).