ioChem-BD Browse module - collection page
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): 141 to 160 of 3636
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 9-Nov-2018 | /vacuum/complexes clmosh3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1724.90771495; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes clnbnh24 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -741.186030941; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes closo3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -776.221886621; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes clpdhph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1275.09793385; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes clpdph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -931.413784237; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes clptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1078.91702575; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes clrhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -952.364969167; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes clrush4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -2150.52078470; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes cltame4piram | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -676.933190130; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes clticl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1899.39357092; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes clwco5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1094.24919877; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes clznch3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -727.317632158; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes clZrCl5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -2808.73833170; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes cnalcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g* | -1716.22412979; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes cnauph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -571.815778755; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes cnconh35 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -521.048977196; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes cncro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -405.671466415; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes cncunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -459.719812279; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes cnfecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1137.23154664; Eh | |||
![]() | 9-Nov-2018 | /vacuum/complexes cnfeco4axial | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -670.262867230; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 141 to 160 of 3636
Discover
Program name
- 3636 Gaussian
Calculation type