Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Nov-2021 | simnh2-zrcl5_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -2576.0452497; Eh | ||||
20-Nov-2021 | simnet2-antib3lyp | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* GENECP | -384.664749308; Eh | ||||
20-Nov-2021 | simnh2-pdph3 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G* SDD GENECP | -698.545399667; Eh | ||||
20-Nov-2021 | simnet2-anti-incl2 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -1306.87853508; Eh | ||||
20-Nov-2021 | simnet2-anti-oso3 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -700.368368251; Eh | ||||
20-Nov-2021 | simnet2-anti-incl2_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -1306.961421; Eh | ||||
20-Nov-2021 | simnet2-antib3lyp-vac_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* GENECP | -384.6646445; Eh | ||||
20-Nov-2021 | simnh2-pdph3_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -698.5575774; Eh | ||||
20-Nov-2021 | imme2nme2-oso3_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -699.4879086; Eh | ||||
20-Nov-2021 | imme2nme2-pdph3 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -854.617210847; Eh |
Results 6681-6690 of 9919 (Search time: 0.009 seconds).
Discover
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
- next >
Method
- 1 TD-FC