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

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
8-May-2017	Cu-3-09	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Improved Dimer Method	-	-	-173.70620291; eV
8-May-2017	Pt-4-29	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-323.79175733; eV
8-May-2017	Pt-8-05	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Improved Dimer Method	-	-	-309.05381332; eV
8-May-2018	1_Int0	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	lanl2dz; 6-31+g(d)	-1161.76642489; Eh
6-Sep-2024	/BP86/PMo P00Mo02O07-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
8-May-2017	Cu-3-03	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Improved Dimer Method	-	-	-173.40754482; eV
8-May-2017	Pt-9-02	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-309.12546631; eV
8-May-2018	1_R_TD	Fernández, Víctor	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RTD-M06-FC	lanl2dz; 6-31+g(d)	-1011.53613937; Eh
11-Feb-2022	step_005_t_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	DEF2TZVP DEF2QZVP GEN	-26981.879438; Eh
8-May-2017	Cu-3-02	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-172.96751212; eV

Results 17311-17320 of 104512 (Search time: 0.012 seconds).