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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Apr-2024 | /figure_1 1I3E | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1618.22480983; Eh | ||||
8-Apr-2024 | /figureS3 12I1Z | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1515.75632711; Eh | ||||
8-Apr-2024 | /figureS3 12I3Z | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1515.75048948; Eh | ||||
8-Apr-2024 | /figure_1 cat-li | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -936.970290544; Eh | ||||
8-Apr-2024 | /figure_1 1TS1E | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1618.19878585; Eh | ||||
8-Apr-2024 | /figureS1 1TS2ZnoHTMP | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1735.61509088; Eh | ||||
8-Apr-2024 | /figureS1 1I3Z | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1618.22935741; Eh | ||||
8-Apr-2024 | /figureS1 1IZ | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1209.13137257; Eh | ||||
8-Apr-2024 | /figure_1 1TS2E | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1618.20330872; Eh | ||||
8-Apr-2024 | /figureS3 12TS1Z | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1515.73672211; Eh |
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- 110 Sodium
- 48 Boron
- 39 Alkenes
- 39 Isomerization
- 23 Cooperative effects
- 23 Metalation
- 13 Amides
- 13 Iron
- 13 Reaction mechanisms
- 10 Cobalt
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