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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-1TMP-partial-diss_TS3 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2712.19370946; Eh | ||||
19-Mar-2021 | NaFe-1TMP-partial-diss_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 | -2712.20041211; Eh | ||||
19-Mar-2021 | NaFe-1TMP-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 | -2712.19238771; Eh | ||||
16-Mar-2023 | /Anisole-alternative-TSs Na-anisol-BR2-2nd-prod_NEW-fix3-scan-ts1 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2746.41919640; Eh | ||||
16-Mar-2023 | /Anisole-alternative-TSs Na-anisol-BR2-2nd-prod_NEW-fix4bb-ts | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2746.41909197; Eh | ||||
16-Mar-2023 | /Anisole-alternative-TSs BR4-anisole-fix2-ts2 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2063.17732218; Eh | ||||
16-Mar-2023 | /Anisole-alternative-TSs Na-anisol-BR2-2nd-prod_NEW-fix3-scan-ts2 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2746.41919601; Eh | ||||
16-Mar-2023 | /Anisole-alternative-TSs Na-anisol-BR2-second-product_scanbackCHb-sBCbb-ts1 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2297.30121333; Eh | ||||
16-Mar-2023 | /NaB-TMP-no-ansiole 2NaPMDETA-TMP-fix-ts | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3553.89374681; Eh | ||||
6-Aug-2022 | /reaction_profile NaCo-sodiation-new-ts | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3655.39814694; Eh |
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- 63 Sodium
- 56 Cooperative effects
- 56 Metalation
- 53 Amides
- 53 Iron
- 53 Reaction mechanisms
- 7 Boron
- 3 Cobalt