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

Search

previous
1
...
240
241
242
243
244
245
246
...
10018
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Jan-2025	/Heptane-cleavage/RuNi-b RuNi-b-C3allyl-C1-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1471.54877669; eV
	8-Jan-2025	/Heptane-cleavage/RuNi-b RuNi-b-C4-C3allyl-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-1525.28933173; eV
	8-Jan-2025	/Heptane-cleavage/RuNi-b RuNi-b-C3allyl-C1	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	8-Jan-2025	/Heptane-cleavage/RuNi-b RuNi-b-C4allyl	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	29-Jul-2024	E7eN-prot	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) SDD GENECP	-1074.16466693; Eh
	29-Jul-2024	F2aiso_b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) SDD GENECP	-1090.07903934; Eh
	29-Jul-2024	F2a	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) SDD GENECP	-1090.07521754; Eh
	29-Jul-2024	E8-goldful	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) SDD GENECP	-885.579636589; Eh
	29-Jul-2024	E8-goldless-iso	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GEN	-288.745143249; Eh
	29-Jul-2024	E9	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) SDD GENECP	-885.585519287; Eh

Results 2421-2430 of 100175 (Search time: 0.004 seconds).