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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_TS6 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3633.76606670; Eh | |||
 | 19-Mar-2021 | NaFe-no-Donor_TS5 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3633.76388671; 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-3HMDS-I4 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3633.77404847; 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_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 | -2712.24344206; Eh | |||
 | 19-Mar-2021 | NaFe-1TMP_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 | -2712.22294793; Eh | |||
 | 19-Mar-2021 | NaFe-2TMP-partial-diss_TS4 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2247.42664090; Eh | |||
 | 19-Mar-2021 | NaFe-2TMP-partial-diss_TS6 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2247.40923753; Eh |
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