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

Search

previous
1
...
5885
5886
5887
5888
5889
5890
5891
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Feb-2021	/Butanone Py_Add_Prod	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.505040352; Eh
	18-Feb-2021	/Acetone Peroxyformate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-422.137855509; Eh
	18-Feb-2021	/Benzene Py	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-248.260184595; Eh
	29-Jul-2021	i230102+i111102-i34110a+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-171.01453376; eV
	29-Jul-2021	i230101+i111102-i341109+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-171.64805073; eV
	29-Jul-2021	i230102+i111101-i341104+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-172.24499671; eV
	29-Jul-2021	i230101+i121102-i351109+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-175.71421209; eV
	27-Jul-2021	V7O21_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-9.31090444; Eh
	1-Jun-2022	PtCl2_3xN6_1xC	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1322.59829545; eV
	18-Feb-2021	/CarbonTetraChloride TS_Decomp	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.506975948; Eh

Results 58871-58880 of 104126 (Search time: 0.036 seconds).