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

Search

previous
1
...
4729
4730
4731
4732
4733
4734
4735
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Mar-2024	SP_L3A2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2482.6017237; Eh
	26-Mar-2024	SP_L3A3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2482.6523609; Eh
	29-Jan-2024	V_Int2_LB_N	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
	31-Jul-2023	/M_P_SACs/M_tr_C4P1_C5P1/Pt_tr_C4P1_C5P1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-648.60215116; eV
	31-Jul-2023	/M_P_SACs/M_tr_C4P1_C5P1/Pd_tr_C4P1_C5P1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-647.51570006; eV
	31-Jul-2023	/M_P_SACs/M_tr_C4P1_C5P1/Rh_tr_C4P1_C5P1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-649.48784962; eV
	13-Apr-2023	/DOS Cu(211)-DOS	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-139.38943696; eV
	25-Jun-2024	/Intermediates/Ag/110 C4H8O2_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-263.89230438; eV
	25-Jun-2024	/Intermediates/Pt/111 C2H2O2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Rh/111 C2H5O	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 47311-47320 of 104079 (Search time: 0.028 seconds).