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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15-Oct-2018 | 1_2-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1211.62846369; Eh | ||||
| 15-Oct-2018 | 1_4-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1211.63554663; Eh | ||||
| 15-Oct-2018 | NCCH3-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06L | 6-31+g(d) | -132.749167509; Eh | ||||
| 15-Oct-2018 | CH2O-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06L | 6-31+g(d) | -114.492750605; Eh | ||||
| 15-Oct-2018 | H2O-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06L | 6-31+g(d) | -76.4171415272; Eh | ||||
| 15-Oct-2018 | CO2-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06L | 6-31+g(d) | -188.580722158; Eh | ||||
| 15-Oct-2018 | 3_2-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1362.02130952; Eh | ||||
| 15-Oct-2018 | 1_6-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1211.61255337; Eh | ||||
| 15-Oct-2018 | 7_3-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1304.50905415; Eh | ||||
| 15-Oct-2018 | 7_5-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1304.53204715; Eh |
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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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