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

Search

previous
1
...
7084
7085
7086
7087
7088
7089
7090
...
10445
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Feb-2025	/MASnBr3_Pm3m HSE06	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-63.19486007; eV
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-15-MOF-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-3004.33265666; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-15-H₂O	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* 6-31+G* GEN*	-76.3922098093; Eh
	28-Mar-2019	/High_coverage (32-1)_bridge	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex	Geometry optimization	DFT	-	-384.32395000; eV
	28-Mar-2019	/High_coverage (321)_bridge	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex	Geometry optimization	DFT	-	-384.65730614; eV
	28-Mar-2019	/High_coverage (32-1)_top	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-384.58739020; eV
	28-Mar-2019	/High_coverage (321)_top	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-384.41969852; eV
	28-Mar-2019	/High_coverage (110)	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-500.48217942; eV
	28-Mar-2019	/High_coverage (111)	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-388.04458954; eV
	28-Mar-2019	/Au_facets (321)	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-222.08596613; eV

Results 70861-70870 of 104445 (Search time: 0.046 seconds).