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

Search

previous
1
...
62
63
64
65
66
67
68
...
10014
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2024	A2biso	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) SDD GENECP	-1321.13262767; Eh
	29-Jul-2024	A2b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) SDD GENECP	-1321.13390896; Eh
	12-Aug-2024	/Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2O opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-459.27994300; eV
	7-Nov-2024	/Reactivity cube25-0-OCHCH2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	7-Nov-2024	/Reactivity cube25-0-OCHCH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	6-Sep-2024	/M06L/W W05O17-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/B3LYP/PMo P01Mo12O40-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	8-Nov-2024	CH3CH2CF3	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-416.881477288; Eh
	12-Aug-2024	/Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CHCO opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-464.39412891; eV
	12-Aug-2024	/Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-452.11268777; eV

Results 641-650 of 100136 (Search time: 0.003 seconds).