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): 61 to 80 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/metal_frag ZrCl5b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2348.51483721; Eh
9-Nov-2018	/vacuum/metal_frag agnhcb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-373.014871656; Eh
9-Nov-2018	/vacuum/metal_frag aucl3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1516.36536525; Eh
9-Nov-2018	/vacuum/metal_frag aucnb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-228.605601783; Eh
9-Nov-2018	/vacuum/metal_frag crh2o5b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-468.620351614; Eh
9-Nov-2018	/vacuum/metal_frag cuch3b3lyp_2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-237.249442909; Eh
9-Nov-2018	/vacuum/metal_frag cucnb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-290.187319791; Eh
9-Nov-2018	/vacuum/metal_frag gacl3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1382.80931316; Eh
9-Nov-2018	/vacuum/metal_frag hgi2b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-176.464071702; Eh
9-Nov-2018	/vacuum/metal_frag incl2b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-922.057051273; Eh
9-Nov-2018	/vacuum/metal_frag ptph3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-462.535489522; Eh
9-Nov-2018	/vacuum/metal_frag yh2o5b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-419.565208454; Eh
9-Nov-2018	/vacuum/metal_frag zncl3-b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1608.00534370; Eh
9-Nov-2018	/vacuum/metal_frag znnh3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-282.906326662; Eh
9-Nov-2018	/vacuum/metal_frag zrome3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-392.389810684; Eh
9-Nov-2018	/vacuum/metal_frag fecl2b3lyp_sextet	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g; sdd*	-1044.05161837; Eh
9-Nov-2018	/vacuum/metal_frag fecl3-b3lyp_high	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g; sdd*	-1504.80679376; Eh
9-Nov-2018	/vacuum/metal_frag fecl3b3lyp_high	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g; sdd*	-1504.64491442; Eh
9-Nov-2018	/vacuum/metal_frag PdHPH32b3lyp_new2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+g; sdd*	-814.612353256; Eh
9-Nov-2018	/vacuum/metal_frag tame4_frompiram2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+g; sdd*	-216.353561612; Eh