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

Search

previous
1
...
7974
7975
7976
7977
7978
7979
7980
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Jul-2023	h-cl-Pt-edge-co-het	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2366.07920041; eV
	10-Jul-2023	mech-c2h2-h-cl	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1988.99963604; eV
	10-Jul-2023	h-cl-Pt-keto4-het	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1960.32854318; eV
	10-Jul-2023	h-cl-Pt-keto2-het	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1985.16288520; eV
	10-Jul-2023	mech-TS-c2h3-form	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1988.39870879; eV
	10-Sep-2024	PhBr-Pd_Br	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1976.64272205; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_259 disp_259	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.62162342; eV
	26-Aug-2024	geom4_nox_w8_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-935.3075196; Eh
	6-Sep-2024	/M06L/V V02O07-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	18-Jun-2024	/Transition_states/Cd/0001 2101-1101+1001	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 79761-79770 of 104126 (Search time: 0.047 seconds).