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

Search

previous
1
...
1867
1868
1869
1870
1871
1872
1873
...
10393
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Aug-2020	/freq/intermediates/Ru/CH2F2 lesser	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-318.65067488; eV
	27-Apr-2020	CH2_on_O_of_AuIsland	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-548.84803086; eV
	27-Apr-2020	HCOO_on_O_of_AuIsland	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-563.44285875; eV
	27-Apr-2020	COOH_on_O_of_AuIsland	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-562.50323534; eV
	27-Apr-2020	COH_on_O_of_AuIsland	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-552.12188705; eV
	6-Aug-2020	/freq/intermediates/Ru/CH2F top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-314.79691986; eV
	26-Aug-2024	geom7_partial_diimine_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-2646.1775672; Eh
	25-Jun-2024	/Intermediates/Pd/100 C4H10N2_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-327.68596262; eV
	30-Sep-2021	/Water/TS_water ch3ash2-nhcho-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2446.40322069; Eh
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(211) Ni(211)-co_3_12ML	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-309.97881964; eV

Results 18691-18700 of 103928 (Search time: 0.011 seconds).