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): 1361 to 1380 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes sih3-ircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1195.41367047; Eh
9-Nov-2018	/vacuum/complexes sih3-mosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1555.94352987; Eh
9-Nov-2018	/vacuum/complexes sih3-nbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-572.212040053; Eh
9-Nov-2018	/vacuum/complexes sih3-oso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-607.355942387; Eh
9-Nov-2018	/vacuum/complexes sih3-pdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1106.15058067; Eh
9-Nov-2018	/vacuum/complexes sih3-pdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-762.452513586; Eh
9-Nov-2018	/vacuum/complexes sih3-ptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-910.005780703; Eh
9-Nov-2018	/vacuum/complexes sih3-rhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-783.472562112; Eh
9-Nov-2018	/vacuum/complexes sih3-rush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1981.57952139; Eh
9-Nov-2018	/vacuum/complexes sih3-tame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-507.943519701; Eh
9-Nov-2018	/vacuum/complexes sih3-ticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1730.41952342; Eh
9-Nov-2018	/vacuum/complexes sih3-wco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-925.303893568; Eh
9-Nov-2018	/vacuum/complexes sih3-znch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-558.357036595; Eh
9-Nov-2018	/vacuum/complexes sih3-ZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2639.76196995; Eh
9-Nov-2018	/vacuum/complexes sime3alcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-2032.62570839; Eh
9-Nov-2018	/vacuum/complexes sime3auph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-888.253499248; Eh
9-Nov-2018	/vacuum/complexes sime3conh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-837.520329166; Eh
9-Nov-2018	/vacuum/complexes sime3cro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-722.098836071; Eh
9-Nov-2018	/vacuum/complexes sime3cunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-776.170508649; Eh
9-Nov-2018	/vacuum/complexes sime3fecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1453.67828156; Eh