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): 1061 to 1080 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes fenilclfeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1268.64475167; Eh
9-Nov-2018	/vacuum/complexes fenilclircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1595.36401653; Eh
9-Nov-2018	/vacuum/complexes fenilclk	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-719.542364105; Eh
9-Nov-2018	/vacuum/complexes fenilclmno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1021.20679876; Eh
9-Nov-2018	/vacuum/complexes fenilclmosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1955.91122104; Eh
9-Nov-2018	/vacuum/complexes fenilclnbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-972.172198228; Eh
9-Nov-2018	/vacuum/complexes fenilcloso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1007.31942519; Eh
9-Nov-2018	/vacuum/complexes fenilclpdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1506.09371145; Eh
9-Nov-2018	/vacuum/complexes fenilclpdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1162.39645946; Eh
9-Nov-2018	/vacuum/complexes fenilclptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1309.97161699; Eh
9-Nov-2018	/vacuum/complexes fenilclrhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1183.42695126; Eh
9-Nov-2018	/vacuum/complexes fenilclrush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2381.52189440; Eh
9-Nov-2018	/vacuum/complexes fenilcltame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-907.920083517; Eh
9-Nov-2018	/vacuum/complexes fenilclticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-2130.39032126; Eh
9-Nov-2018	/vacuum/complexes fenilclwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1325.24742794; Eh
9-Nov-2018	/vacuum/complexes fenilclznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-958.311322831; Eh
9-Nov-2018	/vacuum/complexes fenilclZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-3039.73355073; Eh
9-Nov-2018	/vacuum/complexes fenilno2alcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-2059.54050515; Eh
9-Nov-2018	/vacuum/complexes fenilno2auph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-915.128528496; Eh
9-Nov-2018	/vacuum/complexes fenilno2conh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-864.379466262; Eh