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

Search

previous
1
...
4602
4603
4604
4605
4606
4607
4608
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Feb-2023	/M_P_din4_x2_c4_a_v2/Ir_P_din4_x2_c4_a_v2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-601.04834443; eV
	17-Feb-2023	/M_P_din4_x2_c4_a/Os_P_din4_x2_c4_a rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-606.73633931; eV
	17-Feb-2023	/M_P_din4_x2_c4_a/Cu_P_din4_x2_c4_a rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-617.73687338; eV
	17-Feb-2023	/M_P_din4_x2_c4_a/Pt_P_din4_x2_c4_a rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-608.60349430; eV
	26-Aug-2024	geom37_LLT_nox2_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1029.1417978; Eh
	26-Aug-2024	geom47_LLT_nox2_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1029.1409612; Eh
	26-Aug-2024	geom13_nox_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1164.2930248; Eh
	26-Aug-2024	geom13_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9704843; Eh
	26-Aug-2024	geom47_nox_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1164.2849095; Eh
	26-Aug-2024	geom47_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8496538; Eh

Results 46041-46050 of 104079 (Search time: 0.026 seconds).