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

Search

previous
1
...
2239
2240
2241
2242
2243
2244
2245
...
10196
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Nov-2020	/Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-A-t-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex	Frequencies	DFT	-	-2371.11166032; eV
	6-Nov-2020	/Pristine-Co-MOF-74 A-O-H₂O-AFM	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex	Geometry optimization	DFT	-	-1201.76314689; eV
	6-Nov-2020	/Pristine-Fe-MOF-74 B-OH-AFM	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1220.55236399; eV
	6-Nov-2020	/Defective-Fe-MOF-74 D-OH-freq-b	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex	Frequencies	DFT	-	-2381.07263276; eV
	6-Nov-2020	/Pristine-Co-MOF-74 A-OH-FM-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 14 2019 09:46:23) complex	Frequencies	DFT	-	-1192.60739660; eV
	6-Nov-2020	/Pristine-Fe-MOF-74 B-O-FM	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 14 2019 09:46:23) complex	Geometry optimization	DFT	-	-1214.47945049; eV
	6-Nov-2020	/Pristine-Co-MOF-74 A-O-AFM	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1186.99954852; eV
	6-Nov-2020	/Pristine-Co-MOF-74 A-AFM	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex	Geometry optimization	DFT	-	-1183.05724838; eV
	6-Nov-2020	/Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-D-O-t	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2375.10555575; eV
	6-Nov-2020	/Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-D-b-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-2371.11166921; eV

Results 22411-22420 of 101953 (Search time: 0.016 seconds).