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

Search

previous
1
...
1102
1103
1104
1105
1106
1107
1108
...
10460
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	MDsnap_trimer1_160	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2225.06459445; eV
	30-Jan-2018	CH₂O+H+3OH	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-1133.15089484; eV
	23-Aug-2018	/ni111/ch3 4	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-208.38368346; eV
	18-Sep-2019	/F2F_20th-September-2019_ETH/Ag_metal_ads DMC_ads_Ag_211	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-433.09459912; eV
	23-Aug-2018	/ni111/h hcp	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-192.04556058; eV
	30-Jan-2018	CH₃O+3OH	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-1134.66006559; eV
	4-Mar-2020	/singlet_triplet_mechanism/1ts_h2_wa 1ts_h2_wa	Petrus, Enric	ADF; 2016	Single point	PBE	TZP	-
	4-Jan-2022	/Starting_Materials/opt/Single_Points Cl	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	AUG-CC-PVTZ GEN	-460.4034551; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-subsurf-t-ZnZrOx-1vac m3-t-ZnZrOx-vac-ss-6	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.57622847; eV
	30-Sep-2021	/Water/TS_water ch3i-cl-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-511.703765086; Eh

Results 11041-11050 of 104592 (Search time: 0.009 seconds).