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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 coircoph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1017.22792418; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes cofecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1157.41040586; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes copdph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -584.459653992; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes cooso3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -428.729321686; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes cocro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -426.016527794; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes fcro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -412.700238953; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes comno3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -442.911750109; Eh | ||||
| 3-Oct-2019 | THF_sp2_ts_pdpph3_s_cis_fromDMFb | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) 6-31G(D) SDD GEN | -3967.33105411; Eh | ||||
| 3-Oct-2019 | thf_ts_pdpph32_sp2_s_nou_medium_b | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | 6-31+G(D,P) 6-31G(D) SDD | -5003.66528513; Eh | ||||
| 30-Apr-2019 | c2p_Cl | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -2858.5878921; Eh |
Results 7421-7430 of 13266 (Search time: 0.006 seconds).
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- 748 Reaction mechanisms
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- 684 Homogeneous catalysis
- 529 Copper
- 372 Cross-coupling
- 327 Photocatalysis
- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
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