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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Jun-2024 | /def2SVP/M06L A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06L | DEF2SVP | -347.731675840; Eh | |||
| 14-Jun-2024 | /def2SVP/M06L TS3 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM06L | DEF2SVP | -347.731453875; Eh | |||
| 14-Jun-2024 | /631Gd/M06L A | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06L | 6-31G(D) | -347.979973402; Eh | |||
| 14-Jun-2024 | /631Gd/M06L B | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06L | 6-31G(D) | -347.989098090; Eh |
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- 184 Arynes
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- 184 DFT
- 184 Homogeneous catalysis
- 184 Palladium
- 91 Metathesis
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- 7 3+2 cycloaddition
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Method
- 2 TD-FC