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): 241 to 260 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes frush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1790.14434946; Eh
9-Nov-2018	/vacuum/complexes ftame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-316.590199295; Eh
9-Nov-2018	/vacuum/complexes fticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1539.05276539; Eh
9-Nov-2018	/vacuum/complexes fwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-733.871363114; Eh
9-Nov-2018	/vacuum/complexes fznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-366.948640611; Eh
9-Nov-2018	/vacuum/complexes fZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2448.39113734; Eh
9-Nov-2018	/vacuum/complexes h2alcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1624.40649757; Eh
9-Nov-2018	/vacuum/complexes h2auph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-479.871693644; Eh
9-Nov-2018	/vacuum/complexes h2conh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-428.826046184; Eh
9-Nov-2018	/vacuum/complexes h2cro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-313.843500027; Eh
9-Nov-2018	/vacuum/complexes h2cunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-367.654357125; Eh
9-Nov-2018	/vacuum/complexes h2feco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-578.479322285; Eh
9-Nov-2018	/vacuum/complexes h2ircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-905.043644458; Eh
9-Nov-2018	/vacuum/complexes h2k	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-29.3114281812; Eh
9-Nov-2018	/vacuum/complexes h2mno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-330.724470057; Eh
9-Nov-2018	/vacuum/complexes h2mosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1265.54497325; Eh
9-Nov-2018	/vacuum/complexes h2nbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-281.881462535; Eh
9-Nov-2018	/vacuum/complexes h2oalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-1699.69594244; Eh
9-Nov-2018	/vacuum/complexes h2oauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-555.154227358; Eh
9-Nov-2018	/vacuum/complexes h2oconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-504.134199019; Eh