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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Nov-2018 | /vacuum/complexes smerhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -930.282701272; Eh | ||||
9-Nov-2018 | /vacuum/complexes smepdhph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1252.97803082; Eh | ||||
9-Nov-2018 | /vacuum/complexes smenbnh24 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -719.060643893; Eh | ||||
9-Nov-2018 | /vacuum/complexes sih3-tame4piram | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -507.943519701; Eh | ||||
9-Nov-2018 | /vacuum/complexes sime3auph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -888.253499248; Eh | ||||
9-Nov-2018 | /vacuum/complexes pf3ZrCl5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2989.51180981; Eh | ||||
9-Nov-2018 | /vacuum/complexes pme3pdph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -932.249973882; Eh | ||||
9-Nov-2018 | /vacuum/complexes nhccro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -538.959826685; Eh | ||||
9-Nov-2018 | /vacuum/complexes sih3-alcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g* | -1914.64487214; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2ptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -619.872210592; Eh |
Results 3981-3990 of 5658 (Search time: 0.005 seconds).
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Subject
- 570 Homogeneous catalysis
- 461 Reaction mechanisms
- 318 Halides
- 318 Nickel
- 250 Copper
- 193 Oxidation
- 182 Cross-coupling
- 180 Density functional calculations
- 156 Palladium
- 136 Structure-activity relationships
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Program name
- 5655 Gaussian