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

Search

previous
1
...
1139
1140
1141
1142
1143
1144
1145
...
10460
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-ohznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-342.9326477; Eh
	8-Nov-2018	/water/complexes aq-ok	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-103.6388283; Eh
	8-May-2019	/MnN4-H2O MnN4-H2O-H	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-670.14646528; eV
	23-Aug-2018	/gas methyl_but_ol+2h	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-88.54902797; eV
	18-Sep-2019	/F2F_20th-September-2019_ETH/au_metal_ads MC2_ads_Au_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-671.35059963; eV
	4-Mar-2020	/singlet_triplet_mechanism/1ts_h2 1ts_h2	Petrus, Enric	ADF; 2016	Transition state	PBE	TZP	-
	13-Apr-2023	/hydride-formation PdMLPt(111)-(3x3)-K-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-341.95880032; eV
	11-Apr-2021	/Diels_Alder ts-ma9-ma-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311++G(D,P)	-958.400660168; Eh
	27-Jun-2023	E-A2jp	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2329.56138901; Eh
	27-Feb-2018	K-Br-spiroC5-3THF-I5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-3403.58956951; Eh

Results 11411-11420 of 104592 (Search time: 0.01 seconds).