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): 1221 to 1240 of 3636

< previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes nme3cunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-541.052623948; Eh
9-Nov-2018	/vacuum/complexes nme3fecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1218.66047091; Eh
9-Nov-2018	/vacuum/complexes nme3feco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-751.822612098; Eh
9-Nov-2018	/vacuum/complexes nme3ircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1078.40556422; Eh
9-Nov-2018	/vacuum/complexes nme3k	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-202.666927904; Eh
9-Nov-2018	/vacuum/complexes nme3mno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-504.192797833; Eh
9-Nov-2018	/vacuum/complexes nme3mosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1438.93572434; Eh
9-Nov-2018	/vacuum/complexes nme3nbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-455.239063386; Eh
9-Nov-2018	/vacuum/complexes nme3oso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-490.085965744; Eh
9-Nov-2018	/vacuum/complexes nme3pdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-989.160404601; Eh
9-Nov-2018	/vacuum/complexes nme3pdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-645.610893308; Eh
9-Nov-2018	/vacuum/complexes nme3ptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-793.252776877; Eh
9-Nov-2018	/vacuum/complexes nme3rhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-666.161267806; Eh
9-Nov-2018	/vacuum/complexes nme3rush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1864.69487141; Eh
9-Nov-2018	/vacuum/complexes nme3tame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-390.952830512; Eh
9-Nov-2018	/vacuum/complexes nme3ticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1613.40999844; Eh
9-Nov-2018	/vacuum/complexes nme3wco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-808.425910936; Eh
9-Nov-2018	/vacuum/complexes nme3znch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-441.345552639; Eh
9-Nov-2018	/vacuum/complexes nme3ZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-2523.03164390; Eh
9-Nov-2018	/vacuum/complexes ofenoalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-1853.29552364; Eh