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

Search

previous
1
...
2346
2347
2348
2349
2350
2351
2352
...
10195
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2023	Pd-3xN6-pristine-3xN6-7.90_14	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1972.83487242; eV
	30-Jun-2023	Pd-3xN6-pristine-4xN6-3.55_01	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1961.96105094; eV
	30-Jun-2023	Pd-3xN6-pristine-3xN6-7.51_13	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1972.86169192; eV
	30-Jun-2023	Pd-3xN6-pristine-3xN6-7.37_12	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1972.83758313; eV
	30-Jun-2023	Pd-3xN6-pristine-3xN6-7.10_11	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1972.73543585; eV
	30-Jun-2023	Pd-3xN6-pristine-3xN6-8.86_16	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	11-Feb-2022	/Pathway_c5c4_cat TS4C	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-4796.27551501; Eh
	11-Feb-2022	/Pathway_c5c4_no_cat Int3B	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.25144064; Eh
	11-Feb-2022	/Pathway_c5c4_no_cat Int1A	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.23156897; Eh
	11-Feb-2022	/Pathway_c5c4_no_cat Int2B	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.20773723; Eh

Results 23481-23490 of 101944 (Search time: 0.013 seconds).