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

Search

previous
1
...
123
124
125
126
127
128
129
...
239
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Oct-2017	pyrrole-on-Au(111)	Shahrokhi, Masoud	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-316.20260566; eV
	9-Oct-2017	pyrrole-on-Au(110)	Shahrokhi, Masoud	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-318.60749816; eV
	6-May-2019	CP-3Pd-i02	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1103.54800399; eV
	29-Sep-2017	7minor_Me	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	lanl2dz; 6-31+g(d)	-3947.42294477; Eh
	29-Sep-2017	TSmajor_Me	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UwB97XD	lanl2dz; 6-31+g(d)	-3947.49754039; Eh
	16-Jul-2018	/Ru-PMe-OAc-Cl TS-I5m-I7m	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	sdd; 6-31+g*	-1976.14024707; Eh
	16-Jul-2018	/Ru-PMe-OAc-Cl TS-2m-I2xm	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	sdd; 6-31+g*	-2207.92994501; Eh
	28-Nov-2017	ol-RuOs-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-457.36303858; eV
	16-Oct-2017	lsls-KCoFe(CN)6_HSE03-13	Hegner, Franziska Simone	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Single point	-	-	-551.38768993; eV
	9-May-2017	/C2H4_oxidation/11b final	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-915.19763448; eV

Results 1251-1260 of 2385 (Search time: 0.0 seconds).