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

Search

previous
1
...
4592
4593
4594
4595
4596
4597
4598
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom47_nox_w7_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-858.8366584; Eh
	26-Aug-2024	geom1_w3_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-229.283182332; Eh
	26-Aug-2024	geom47_nox_w7_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-858.550799813; Eh
	26-Aug-2024	geom13_w11_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-841.1658301; Eh
	26-Aug-2024	geom13_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7919497; Eh
	8-Jan-2024	TS4-5	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GEN	-2922.2473721; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c2_02/Ag_Fe_N_din6_s_c2_02 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-609.91876783; eV
	17-Feb-2023	/M_P_din4_x2_c4_f_v2/Os_P_din4_x2_c4_f_v2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-623.04554514; eV
	17-Feb-2023	/M_P_din4_x2_c4_f_v2/Zn_P_din4_x2_c4_f_v2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.76026133; eV
	17-Feb-2023	/M_P_din4_x2_c5_a/Cu_P_din4_x2_c5_a rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-621.20567169; eV

Results 45941-45950 of 104079 (Search time: 0.027 seconds).