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

Search

previous
1
...
1476
1477
1478
1479
1480
1481
1482
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Jan-2022	/protodemetalation/opt/Single_Points E_anti_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3928.4665742; Eh
	30-Sep-2021	/Water/TS_water ch3ooh-seh-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2593.17251904; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-surf-t-ZnZrOx-1vac m2-t-ZnZrOx-vac-s-12	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-432.19328850; eV
	12-Apr-2021	TS_SL1_freq	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UB3LYP	DEF2SVP	-10672.0470841; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/2b 2b_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1181.4860893; Eh
	6-Aug-2020	/freq/gasses CH2Cl2	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-20.85170886; eV
	13-Apr-2023	/hydride-formation-HC PdMLPt(111)-(3x3)-CO-075-ML-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-165.10146818; eV
	18-Sep-2019	/F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 DMC_ads_Au111CeO2	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1511.21843326; eV
	2-Aug-2018	MDsnap_dimer1_3520	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.80867261; eV
	2-Aug-2018	MDsnap_dimer1_3540	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.34288976; eV

Results 14781-14790 of 103542 (Search time: 0.011 seconds).