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

Search

previous
1
...
7321
7322
7323
7324
7325
7326
7327
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-May-2024	/Ni/BS1/NHC A5	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-939.129804315; Eh
	9-May-2024	/Ni/BS1/NHC A4	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-939.102418529; Eh
	9-May-2024	/Ni/BS1/NHC OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-3278.85222739; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c3_024/Co_Fe_N_din6_s_c3_024 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-614.82130029; eV
	26-Aug-2024	geom15_nox_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-629.2050453; Eh
	26-Aug-2024	geom26_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-3678.796018; Eh
	6-Sep-2024	/M06L/Ta Ta05O14-1H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/PBE/W W03O11-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.90060731; Eh
	6-Sep-2024	/PBE/W W04O13-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.62923193; Eh
	18-Jun-2024	/Transition_states/Co/0001 2522-2423	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-

Results 73231-73240 of 104128 (Search time: 0.044 seconds).