ioChem-BD Browse - Institute of Chemical Research of Catalonia: Searching for Hidden Descriptors in the Metal−Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-105

This dataset derived results are published in:

Manuscript title: Searching for hidden descriptors in the metal-ligand bond through statistical analysis of DFT results

Journal: Inorg. Chem.

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Collection's Items (Sorted by Submit Date in Descending order): 81 to 100 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/metal_frag nipf33b3lyp_noNe	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+g; sdd*	-2093.97864679; Eh
9-Nov-2018	/vacuum/metal_frag snme3b3lyp_noNe	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+g; sdd*	-122.858738143; Eh
9-Nov-2018	/vacuum/metal_frag conh35bb3lyp_singlet	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+g; sdd*	-427.628721314; Eh
9-Nov-2018	/vacuum/metal_frag FeCO4b3lyp_test_singlet	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+g; sdd*	-577.280707414; Eh
9-Nov-2018	/vacuum/complexes bralcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1636.80144472; Eh
9-Nov-2018	/vacuum/complexes brauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-492.389978988; Eh
9-Nov-2018	/vacuum/complexes brconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-441.635101163; Eh
9-Nov-2018	/vacuum/complexes brcro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-326.244576976; Eh
9-Nov-2018	/vacuum/complexes brcunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-380.312474719; Eh
9-Nov-2018	/vacuum/complexes brfecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1057.83196679; Eh
9-Nov-2018	/vacuum/complexes brfeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-590.828880455; Eh
9-Nov-2018	/vacuum/complexes brircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-917.547422556; Eh
9-Nov-2018	/vacuum/complexes brk	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	sdd	-41.7858313868; Eh
9-Nov-2018	/vacuum/complexes brmno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-343.351299511; Eh
9-Nov-2018	/vacuum/complexes brmosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1278.09114108; Eh
9-Nov-2018	/vacuum/complexes brnbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-294.370111160; Eh
9-Nov-2018	/vacuum/complexes broso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-329.412905635; Eh
9-Nov-2018	/vacuum/complexes brpdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-828.290191079; Eh
9-Nov-2018	/vacuum/complexes brpdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-484.608508180; Eh
9-Nov-2018	/vacuum/complexes brptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-632.110281832; Eh