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

Search

previous
1
...
1943
1944
1945
1946
1947
1948
1949
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Nov-2017	ol-RhAu-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-297.90540517; eV
	12-Feb-2019	sa-CdAg-2322	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-78.69902050; eV
	29-Feb-2016	TS3a-trans-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3793.36922007; Eh
	28-Nov-2017	ss-NiFe-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-296.81876991; eV
	28-Nov-2017	ol-RhAu-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-293.15009088; eV
	29-Feb-2016	Int3a-trans-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3793.37348614; Eh
	12-Feb-2019	sa-AuZn-2314	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-183.86537058; eV
	11-Apr-2021	/N_sulfonylguanidine n3-ts1-mix	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31+G(D)	-1338.50337167; Eh
	17-Oct-2017	/Gas_Geometries benzene	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	-	-	-76.15541895; eV
	11-Apr-2021	/N_sulfonylguanidine n4-i2-dcm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D)	-1631.29783098; Eh

Results 19451-19460 of 104510 (Search time: 0.011 seconds).