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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Mar-2021 | NaFe-no-Donor_TS4-sodiation_intermedaite | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3633.79055578; Eh | ||||
19-Mar-2021 | NaFe-no-Donor_TS8 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3633.76113350; Eh | ||||
19-Mar-2021 | NaFe-no-Donor_TS9 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3633.72687325; Eh | ||||
19-Mar-2021 | NaFe-Toluene_TS2 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3905.25721060; Eh | ||||
19-Mar-2021 | NaFe-Toluene_TS1 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3905.28065811; Eh | ||||
19-Mar-2021 | NaFe-Dioxane_TS4-sodiation_intermediate | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3941.38643030; Eh | ||||
19-Mar-2021 | NaFe-Dioxane_TS9 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3941.36037217; Eh | ||||
19-Mar-2021 | NaFe-Dioxane_TS10 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3941.34631050; Eh | ||||
19-Mar-2021 | NaFe-3HMDS-I3 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3633.80595342; Eh | ||||
19-Mar-2021 | NaFe-1TMP-partial-diss_TS1 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2712.22227836; Eh |
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- 136 Sodium
- 124 Cooperative effects
- 124 Metalation
- 103 Amides
- 103 Iron
- 103 Reaction mechanisms
- 21 Cobalt
- 12 Boron
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