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

Search

previous
1
...
311
312
313
314
315
316
317
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Jun-2023	SP_tsZ-F3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1819.3336908; Eh
	8-Jun-2020	/2,4-TDA_to_MC2 p-2,4-TDA_diss+DMC_diss	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1335.48459667; eV
	28-Nov-2017	ol-PtZn-0000	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex	Geometry optimization	-	-	-230.61036752; eV
	11-Apr-2021	/N_sulfonylguanidine n4-i5-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D)	-1631.34391920; Eh
	11-Apr-2021	/Diels_Alder add-h9-ma-mixm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-919.115609116; Eh
	11-Apr-2021	/Diels_Alder add-h9-bq-mixb	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-921.271336349; Eh
	11-Apr-2021	/N_sulfonylguanidine n3-ts2-dcm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31+G(D)	-2213.90364028; Eh
	23-Jul-2018	/Isobutene/Pt/111/1H C4H9NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-346.58697620; eV
	9-Nov-2018	/vacuum/complexes ometame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-331.856190445; Eh
	8-Jun-2020	/2,4-TDA_to_MC2 MC2_adsorbed	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1335.95718730; eV

Results 3131-3140 of 104079 (Search time: 0.005 seconds).