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
9-May-2024	/Pd/BS2/PMe3 OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-3395.1338225; Eh
9-May-2024	/Pd/BS2/NHC RETS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-896.4117982; Eh
9-May-2024	/Pd/BS2/NHC A0	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-737.9381374; Eh
9-May-2024	/Pd/BS2/PMe3 A4	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-1052.6669222; Eh
18-Jun-2024	/Transition_states/Cd/0001 1111-1101+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
26-Aug-2024	geom25_LLT_nox2_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1029.146256; Eh
6-Sep-2024	/PBE/Mo Mo06O20-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
18-Jun-2024	/Transition_states/Cd/0001 2513-2414	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
18-Jun-2024	/Transition_states/Cd/0001 2423-2323	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
18-Jun-2024	/Transition_states/Cd/0001 2425-2325	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-

Results 73901-73910 of 104128 (Search time: 0.043 seconds).