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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 ph3cucn | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -633.384808374; Eh | ||||
9-Nov-2018 | /vacuum/complexes ohptph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -538.443852174; Eh | ||||
9-Nov-2018 | /vacuum/complexes ph3aucn | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -571.815777158; Eh | ||||
9-Nov-2018 | /vacuum/complexes osnme3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -198.369391920; Eh | ||||
9-Nov-2018 | /vacuum/complexes nhcyh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -645.910100875; Eh | ||||
9-Nov-2018 | /vacuum/complexes nhczrome3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -618.692532268; Eh | ||||
9-Nov-2018 | /vacuum/complexes nhczncl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1834.22405377; Eh | ||||
9-Nov-2018 | /vacuum/complexes nhcznnh3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -509.363383573; Eh | ||||
9-Nov-2018 | /vacuum/complexes oagnhc | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -448.409791582; Eh | ||||
9-Nov-2018 | /vacuum/complexes oaucl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1591.63413894; Eh |
Results 4491-4500 of 9943 (Search time: 0.006 seconds).
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Subject
- 379 Homogeneous catalysis
- 340 Copper
- 292 Nickel
- 259 Reaction mechanisms
- 236 Organometallic catalysis
- 236 Propargylic Substitution
- 210 Gold
- 206 SN2
- 206 Transition states
- 198 Alkyne trimerisation
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Method
- 3 TD-FC