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

Search

previous
1
...
8066
8067
8068
8069
8070
8071
8072
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/B3LYP/PMo P01Mo12O40-0H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	2-Aug-2024	eqe_1e_exc	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UwB97XD; TD-FC	CC-PVDZ GEN	-1977.06741120; Eh
	2-Aug-2024	eqe_exc	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD; TD-FC	CC-PVDZ GEN	-1976.96805343; Eh
	2-Aug-2024	eqe_2e	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	CC-PVDZ GEN	-1977.14114908; Eh
	2-Aug-2024	eqe	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	CC-PVDZ GEN	-1976.98094913; Eh
	12-Aug-2024	/Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CHOH run	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-458.80602155; eV
	7-Nov-2024	/Reactivity cube75-1-OCHCHCOH	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 cube75-1-OCHCH	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	-	-
	7-Nov-2024	/Reactivity octa25-7-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-576.49463451; eV

Results 80681-80690 of 104124 (Search time: 0.05 seconds).