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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Nov-2021 | aq-pme3oso3 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -777.0842763; Eh | ||||
20-Nov-2021 | aq-nme3oso3 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -490.4070227; Eh | ||||
20-Nov-2021 | nme3pdph3-corr | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -645.610893308; Eh | ||||
20-Nov-2021 | nh3pdph3-corr | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -527.683304800; Eh | ||||
20-Nov-2021 | aq-nme3b3lyp | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* GENECP | -174.4880093; Eh | ||||
20-Nov-2021 | aq-pme3b3lyp | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* GENECP | -461.1086754; Eh | ||||
20-Nov-2021 | aq-nh3b3lyp | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* GENECP | -56.5626101; Eh | ||||
20-Nov-2021 | aq-nme3pdhph32 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -989.231467; Eh | ||||
20-Nov-2021 | nh3ZrCl5-corr | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -2405.10899773; Eh | ||||
20-Nov-2021 | nme3incl2 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -1096.65298818; Eh |
Results 6631-6640 of 9919 (Search time: 0.009 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
- 1 TD-FC