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

Search

previous
1
...
7226
7227
7228
7229
7230
7231
7232
...
10430
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Ru/0001 2101-1101+1001	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	25-Jun-2024	/Intermediates/Cd/0001 O_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	22-Apr-2024	/FASnI3/orthorhombic-2/PBE SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-457.27739524; eV
	19-Mar-2026	/Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag 2FF-Ag(111)	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-331.66493010; eV
	26-Aug-2024	geom186_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0176739; Eh
	26-Aug-2024	geom64_nox2_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1487.7784177; Eh
	26-Aug-2024	geom114_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3434451; Eh
	26-Aug-2024	geom185_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0196779; Eh
	26-Aug-2024	geom30_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0287558; Eh
	26-Aug-2024	geom30_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-458.5893699; Eh

Results 72281-72290 of 104297 (Search time: 0.051 seconds).