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

Search

previous
1
...
2972
2973
2974
2975
2976
2977
2978
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/pCF3_Bpin/PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1865.580255; Eh
	23-Sep-2022	/pCF3_Bpin/PhI/large_basis_sets pCF3Ph-Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-800.6057849; Eh
	23-Sep-2022	/pCF3_Bpin/pNMe2_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1714.77160757; Eh
	26-Aug-2024	geom131_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9597673; Eh
	23-Sep-2022	/C6F5_Bpin/pNO2_PhI/large_basis_sets Cu_Phen_pNO2PhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2229.4354163; Eh
	25-Jun-2024	/Intermediates/Pt/110 N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	23-Sep-2022	/mmMePh_Bpin/large_basis_sets mmMe-Bpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-564.4898081; Eh
	23-Sep-2022	/mmMePh_Bpin/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1607.0812691; Eh
	23-Sep-2022	/mmMePh_Bpin/large_basis_sets mmMePh-Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-542.1119477; Eh
	16-Jan-2026	/FG_dataset/group2/cu/111 cu-2601-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-212.11608790; eV

Results 29741-29750 of 103542 (Search time: 0.019 seconds).