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

Search

previous
1
...
2994
2995
2996
2997
2998
2999
3000
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Au/110 C4H10N2_10	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-310.57635694; eV
	25-Jun-2024	/Intermediates/Ag/110 C4H4O_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-240.58736675; eV
	25-Jun-2024	/Intermediates/Rh/110 C4H11N_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Zn/0001 C_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/amidines/ru/0001 ru-38Za-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-497.18744564; eV
	30-Jun-2023	/Li2O/111/adatom/Li0/add_N2 add_N2	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-328.41706465; eV
	19-Mar-2026	/AsTaW As01Ta07W04O39-2H-iso-14653491	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-17.65082872; Eh
	19-Mar-2026	/AsTaW As01Ta04W05O31-1H-iso-20520	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-
	25-Jun-2024	/Intermediates/Ni/110 C4H10S_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-448.41864152; eV
	30-Jun-2023	/Li2O/111/anti_site/add_N2 add_N2	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-325.91545658; eV

Results 29961-29970 of 103542 (Search time: 0.018 seconds).