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

Search

previous
1
...
8459
8460
8461
8462
8463
8464
8465
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Nov-2024	/fe_n4c0_o2/fe_n4c0_ts1/fe_n4c0_ts1_N4/rel_331 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex	Geometry optimization	DFT	-	-660.87723379; eV
	26-Nov-2024	/fe_n4c0_o2/fe_n4c0_is/fe_n4c0_is_N2/rel_331 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-651.36118676; eV
	26-Nov-2024	/fe_n4c0_o2/fe_n4c0_oo/fe_n4c0_oo_N4/sc sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-661.14323836; eV
	26-Nov-2024	/fe_n4c0_o2/fe_n4c0_ho2/fe_n4c0_ho2_N0/bader bader	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-662.19151522; eV
	26-Nov-2024	/fe_n4c0_o2/fe_n4c0_ts1/fe_n4c0_ts1_N0/dos dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-660.24173324; eV
	26-Nov-2024	/fe_n4c0_o2/fe_n4c0_ts1/fe_n4c0_ts1_N2/dos dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-660.47269295; eV
	26-Nov-2024	/fe_n4c0_o2/fe_n4c0_ts2/fe_n4c0_ts2_N2/bader bader	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-660.46311117; eV
	26-Nov-2024	/fe_n4c0_o2/fe_n4c0_ts2/fe_n4c0_ts2_N4/bader bader	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-660.81177450; eV
	6-Sep-2024	/B3LYP/W W10O32-2H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/W W12O42-2H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-

Results 84611-84620 of 104079 (Search time: 0.052 seconds).