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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Nov-2023 | /H2O2/12-hydride-shift TSI-H’SS | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1234.92231918; Eh | ||||
19-Nov-2023 | /H2O2/12-hydride-shift TSH’-HSR | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1234.92222419; Eh | ||||
19-Nov-2023 | /H2O2/12-hydride-shift TSH’-HRR | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1234.92324914; Eh | ||||
19-Nov-2023 | /TBHP/proton-shuttle-inter Cop | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1467.36386429; Eh | ||||
19-Nov-2023 | /H2O2/12-hydride-shift I | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1234.94237606; Eh | ||||
19-Nov-2023 | /TBHP/12-hydride-shift Hbp | Mu, Manting | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1392.16865154; Eh | ||||
19-Nov-2023 | /H2O2/proton-shuttle C | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -1235.06602183; Eh | ||||
8-Apr-2024 | /figureS2 12TS2EnoHTMP | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1530.68352648; Eh | ||||
8-Apr-2024 | /figure_1 1I1LiE | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1463.48273706; Eh | ||||
8-Apr-2024 | /figureS1 1I4Z | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1618.21864992; Eh |
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Subject
- 110 Density functional calculations
- 110 Sodium
- 48 Boron
- 39 Alkenes
- 39 Isomerization
- 23 Cooperative effects
- 23 Metalation
- 13 Amides
- 13 Iron
- 13 Reaction mechanisms
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Method
- 5 TD-FC