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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 piridinacucn | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -538.554859271; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2sznnh3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -682.441283931; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2syh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -819.013747627; Eh | ||||
9-Nov-2018 | /vacuum/complexes scncuch3_2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -728.425645723; Eh | ||||
9-Nov-2018 | /vacuum/complexes piridinaagnhc | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -621.385343591; Eh | ||||
9-Nov-2018 | /vacuum/complexes ph3yh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -762.776236766; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2ssnme3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -522.280747583; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2sptph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -861.968089686; Eh | ||||
9-Nov-2018 | /vacuum/complexes sagnhc | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -771.472939265; Eh | ||||
9-Nov-2018 | /vacuum/complexes piridinagacl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1631.16489057; Eh |
Results 4471-4480 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