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

Search

previous
1
...
7823
7824
7825
7826
7827
7828
7829
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom44_nox_w12_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1240.7271585; Eh
	28-Aug-2024	tskcn9attack_nrsB	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-8521.81894410; Eh
	28-Aug-2024	tskcn6attack_nrsC	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-6443.28291272; Eh
	28-Aug-2024	tskcn6attack_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-6443.27944157; Eh
	16-Jan-2026	/FG_dataset/amidines/zn/0001 zn-4aZ9-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-144.26513790; eV
	8-Jan-2025	/Heptane-cleavage/RuNi-c RuNi-c-C7-H-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-1471.67292994; eV
	8-Jan-2025	/Heptane-cleavage/RuNi-c RuNi-c-C7allyl	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	1-Jun-2024	/Interfaces/r-TiO₂-M/r-TiO₂-Pt r-TiO₂-Pt-5vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	1-Jun-2024	/Interfaces/r-TiO₂-M/r-TiO₂-Pt r-TiO₂-Pt-6vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	19-Mar-2026	/AsMoW As01Mo06W06O40-0H-iso-239516211	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.54577446; Eh

Results 78251-78260 of 104126 (Search time: 0.046 seconds).