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

Search

previous
1
...
1967
1968
1969
1970
1971
1972
1973
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Feb-2016	TS3b-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3793.36918951; Eh
	8-Jun-2020	/DMC_dissociation TS	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1248.20468769; eV
	12-Feb-2019	ol-NiZn-1301	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-224.19794061; eV
	29-Feb-2016	Int3b-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3793.31441089; Eh
	11-Apr-2021	/N_sulfonylguanidine n1-i2-mix	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D)	-1405.17618707; Eh
	12-Feb-2019	ol-PdRe-2201	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-345.59900476; eV
	12-Feb-2019	ol-PdRu-2302	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-308.79309924; eV
	29-Feb-2016	Scan3b-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-3792.32865834; Eh
	29-Feb-2016	TS3b-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-3793.31167992; Eh
	8-Jun-2020	/DMC_dissociation DMC_dissociated	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1248.48473249; eV

Results 19691-19700 of 104510 (Search time: 0.011 seconds).