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): 661 to 680 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes fenilclyh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1111.34395636; Eh
9-Nov-2018	/vacuum/complexes fenilclzncl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2299.20347716; Eh
9-Nov-2018	/vacuum/complexes fenilclznnh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-974.736780744; Eh
9-Nov-2018	/vacuum/complexes fenilclzrome3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1083.90493107; Eh
9-Nov-2018	/vacuum/complexes fenilno2agnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-809.410862462; Eh
9-Nov-2018	/vacuum/complexes fenilno2aucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1952.72793103; Eh
9-Nov-2018	/vacuum/complexes fenilno2aucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-664.930262320; Eh
9-Nov-2018	/vacuum/complexes fenilno2crh2o5trip	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-905.139417521; Eh
9-Nov-2018	/vacuum/complexes fenilno2cuch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-673.509135862; Eh
9-Nov-2018	/vacuum/complexes fenilno2cucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-726.492957216; Eh
9-Nov-2018	/vacuum/complexes fenilno2fecl3-bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1940.93881300; Eh
9-Nov-2018	/vacuum/complexes fenilno2fecl3bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1940.95337696; Eh
9-Nov-2018	/vacuum/complexes fenilno2gacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1819.12402734; Eh
9-Nov-2018	/vacuum/complexes fenilno2hgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-612.734648211; Eh
9-Nov-2018	/vacuum/complexes fenilno2incl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1358.56552428; Eh
9-Nov-2018	/vacuum/complexes fenilno2nipf33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2530.26195638; Eh
9-Nov-2018	/vacuum/complexes fenilno2niph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-950.316695779; Eh
9-Nov-2018	/vacuum/complexes fenilno2ptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-898.813836603; Eh
9-Nov-2018	/vacuum/complexes fenilno2snme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-559.297932779; Eh
9-Nov-2018	/vacuum/complexes fenilno2yh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-856.248875935; Eh