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

Search

previous
1
...
1654
1655
1656
1657
1658
1659
1660
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	4T-red-O-site-6	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1845.36315348; eV
	5-May-2020	4R-red-H-site-3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1844.78566445; eV
	5-May-2020	4R-red-O-site-3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1846.50732641; eV
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-H₂O	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ROHSE2PBE	6-31G* 6-31+G* GEN*	-76.4641418859; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE0-H₂O	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	6-31G* 6-31+G* GEN*	-76.3483658005; Eh
	5-May-2020	4T-red-O-site-11	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1845.25963816; eV
	5-May-2020	6L-red-O-site-13	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1833.73019802; eV
	5-May-2020	4R-red-H-site-1	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1844.64887806; eV
	5-May-2020	6L-red-O-site-15	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1833.99968425; eV
	5-May-2020	6L-red-O-site-16	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1833.73124737; eV

Results 16561-16570 of 103542 (Search time: 0.012 seconds).