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

Searching for Hidden Descriptors in the Metal−Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results Collection home page

Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.

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.

Browse

Collection's Items (Sorted by Submit Date in Descending order): 1421 to 1440 of 3636

< previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes tiofenoalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-2176.26384369; Eh
9-Nov-2018	/vacuum/complexes tiofenoauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1031.75188995; Eh
9-Nov-2018	/vacuum/complexes tiofenoconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-980.749846047; Eh
9-Nov-2018	/vacuum/complexes tiofenocro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-865.711566603; Eh
9-Nov-2018	/vacuum/complexes tiofenocunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-919.549674954; Eh
9-Nov-2018	/vacuum/complexes tiofenofecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1597.15458886; Eh
9-Nov-2018	/vacuum/complexes tiofenofeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1130.32186194; Eh
9-Nov-2018	/vacuum/complexes tiofenoircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1456.91004259; Eh
9-Nov-2018	/vacuum/complexes tiofenok	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-581.171623216; Eh
9-Nov-2018	/vacuum/complexes tiofenomno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-882.659986729; Eh
9-Nov-2018	/vacuum/complexes tiofenomosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1817.42328319; Eh
9-Nov-2018	/vacuum/complexes tiofenonbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-833.741231517; Eh
9-Nov-2018	/vacuum/complexes tiofenooso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-868.565922009; Eh
9-Nov-2018	/vacuum/complexes tiofenopdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1367.66793599; Eh
9-Nov-2018	/vacuum/complexes tiofenopdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1024.12608017; Eh
9-Nov-2018	/vacuum/complexes tiofenoptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1171.73044452; Eh
9-Nov-2018	/vacuum/complexes tiofenorhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1044.65907877; Eh
9-Nov-2018	/vacuum/complexes tiofenorush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2243.19733266; Eh
9-Nov-2018	/vacuum/complexes tiofenotame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-769.430395323; Eh
9-Nov-2018	/vacuum/complexes tiofenoticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1991.88214656; Eh